Large-Scale Calculations of Gas Phase
Thermochemistry: Enthalpy of Formation, Standard
Entropy and Heat Capacity-Supporting Information
Mohammad M. Ghahremanpour,† Paul J. van Maaren,† Jonas C. Ditz,† Roland
Lindh,‡ and David van der Spoel∗,†
Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell
and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden,
and Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström,
Uppsala University, Box 538, SE-75121 Uppsala, Sweden
E-mail: [email protected]
To whom correspondence should be addressed
Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular
Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden
‡ Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström, Uppsala University, Box
538, SE-75121 Uppsala, Sweden
∗
† Uppsala
1
Contents
List of Tables
S1
Heat capacity at constant volume CV (J/mol K) derived from experimental heat
capacity at constant pressure CP and the isentropic expansion factor γ , CV (1), or
from CP and the temperature derivative B’(T) of the second virial coefficient B(T)
in the gas phase at 298.15K, CV (2). . . . . . . . . . . . . . . . . . . . . . . . . .
S2
6
Suspected experimental errors including some difficult cases for standard thermochemistry tools. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102
S3
Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 ) values according to y = ax. Uncertainties in the calculation results are used as weights
in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimental values, average relative deviation in % and the coefficient of determiniation R2
are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
S4
Standard Entropy (J/mol K) from experiment and calculations in the gas phase.
Outliers (exceeding a relative tolerance of 10%) are printed in bold blue, those
exceeding a relative tolerance of 20% in italic red. Experimental problem cases
are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
S5
Statistics of a linear fit of calculated to the experimental Standard Entropy, corrected (S0 corr ) values according to y = ax. Uncertainties in the calculation results
are used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, J/mol K)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
2
S6
Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas
phase. Outliers (exceeding a relative tolerance of 10%) are printed in bold blue,
those exceeding a relative tolerance of 20% in italic red. Experimental problem
cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . 247
S7
Statistics of a linear fit of calculated to the experimental Heat capacity at constant
volume (CV ) values according to y = ax. Uncertainties in the calculation results
are used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, J/mol K)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318
S8
Heat capacity at constant volume (J/mol K) from experiment and calculations in
the gas phase. Outliers (exceeding a relative tolerance of 10%) are printed in bold
blue, those exceeding a relative tolerance of 20% in italic red. Experimental problem cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . 320
S9
Statistics of a linear fit of calculated to the experimental Enthalpy of formation
(∆ f H0 ) values according to y = ax. Uncertainties in the calculation results are
used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, kJ/mol)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438
S10 Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase.
Outliers (exceeding an absolute tolerance of 10 kJ/mol) are printed in bold blue,
those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental
problem cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . 440
S11 Compounds from the G3/05 test set, 1 experimental enthalpy of formation and
those calculated in this work. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559
3
Methods
Enthalpy of formation
The enthalpy of formation ∆ f H(M, T ) is computed in a number of steps. 2 For a given method (e.g.
G2) the enthalpy of formation at T K is given by
N
∆ f H(M, T ) = ∆ f H(M, 0) + ∆∆HQM (M, T ) − ∑ [∆∆HExp(x, T )]
(S1)
x=1
where ∆ f H(M, 0) is the enthalpy of formation at 0K, ∆∆HQM (M, T ) corresponds to the energy
needed to increase the temperature from 0K to T for molecule M, which can be calulated by
Hcorr − ZPC, where Hcorr is the Thermal Correction to Enthalpy of the molecule and ZPC is the
zero-point correction term. ∆∆HExp (x, T ) represents the amount of energy needed to increase the
temperature from 0K to T for atom x in molecule M. The enthalpy of formation at 0K is given by
N
∆ f H(M, 0K) = E0,QM (M) + ∑ [∆ f HExp (x, 0) − E0,QM (x)]
(S2)
x=1
where ∑N
x=1 ∆ f HExp (x, 0) is the enthalpy of formation of atom x at 0K, N is the number of atoms
in the molecule, and E0 is the total electronic energy. This methodology is implemented in the
obthermo tool of the OpenBabel software. 3 The obthermo tool takes a (compressed) log file
produced by the Gaussian software. 4 Without options it produces help text:
% obthermo
Usage: obthermo [options] <filename>
options:
--symm N
description:
override symmetry number used in input file
4
--nrot N
number of rotatable bonds for conformational entropy
--dbdt x
temperature derivative of second virial coefficient for cp cal
--kj
output kJ/mol related units (default kcal/mol)
and for a realistic example for decane it produces:
% obthermo --kj --nrot 8 decane-g4.log
obthermo - extract thermochemistry data from quantum chemistry logfiles
Number of rotatable bonds: 8
Please supply --dbdt option to get reliable heat capacity at constant pressu
Point group according to OpenBabel: C2h
Found symmetry number 2 in input file.
Applyied conformational correction to free energy of -5.20729 kcal/mol
DeltaHform(0K)
-188.532
Temperature
298.15
kJ/mol
K
DeltaHform(T)
-253.229
kJ/mol
DeltaGform(T)
23.9743
kJ/mol
DeltaSform(T)
-929.745
J/mol K
cv(T)
204.744
J/mol K
cp(T)
213.059
J/mol K
Strans(T)
170.569
J/mol K
Srot(T)
123.022
J/mol K
Svib(T)
198.468
J/mol K
Sconf
73.075
J/mol K
S0(T)
565.135
J/mol K
The experimental atomization data used in the program is from the JANAF tables 5 excepts for
elements As, 6 Ge 7 and Se. 8
5
Table S1: Heat capacity at constant volume CV (J/mol K) derived from experimental heat capacity at constant pressure CP and
the isentropic expansion factor γ , CV (1), or from CP and the temperature derivative B’(T) of the second virial coefficient B(T) in
the gas phase at 298.15K, CV (2).
Molecule
Formula
CAS
CV (1)
trichloroalumane
AlCl3
7446-70-0
trifluoroalumane
AlF3
trichloroarsane
CP
γ
B(T)
B’(T)
64(1)
72 9
1.131 10
7784-18-1
54(1)
63 11
1.154 10
AsCl3
7784-34-1
67(0)
76(0) 11
1.125 10
trifluoroarsane
AsF3
7784-35-2
57(1)
66 11
1.154 10
oxo-oxoboranyloxy-borane
B2 O3
1303-86-2
59(1)
67 11
1.142 10
BN
10043-11-5
21(0)
30 11
1.393 10
tribromoborane
BBr3
10294-33-4
60(0)
68(0) 11
1.140 10
-2.000 9
0.0000 9
trichloroborane
BCl3
10294-34-5
54(0)
63(0) 11
1.154 10
-0.800 9
0.0000 9
trifluoroborane
BF3
372-85-0
42(1)
50 9
1.197 10
-0.100 9
0.0000 9
triiodoborane
BI3
5967-38-4
62(1)
71 11
1.133 10
bromine chloride
BrCl
13863-41-7
27(1)
35 11
1.312 10
bromine fluoride
BrF
13863-59-7
25(1)
33 11
1.337 10
molecular bromine
Br2
23724-81-4
28(0)
36(0) 11
1.300 10
-0.700 9
0.0000 9
bromine pentafluoride
BrF5
7789-30-2
92(2)
100 11
1.089 10
calcium chloride
CaCl2
10043-52-4
51(1)
59 9
1.163 10
calcium fluoride
CaF2
7789-75-5
43(1)
51 9
1.194 10
calcium oxide
CaO
1305-78-8
24(0)
32 9
1.344 10
boron nitride
CV (2)
6
Molecule
Formula
CAS
CV (1)
chlorine fluoride
ClF
7790-89-8
molecular chlorine
Cl2
CP
γ
24(0)
32 11
1.350 10
7782-50-5
26(0)
34(0) 11
1.324 10
N2 O3
10544-73-7
60(4)
69(5) 11
1.145 10
F2
7782-41-4
23(0)
31 11
1.362 10
oxogermanium
GeO
20619-16-3
23(0)
31 11
1.370 10
sulfanylidenegermanium
GeS
12025-32-0
25(1)
34 11
1.327 10
iodine bromide
IBr
7789-33-5
28(1)
36 11
1.295 10
iodine chloride
ICl
7790-99-0
27(1)
36 11
1.305 10
iodine fluoride
IF
13873-84-2
25(1)
33 11
1.329 10
molecular iodine
I2
7553-56-2
29(1)
37 11
1.291 10
iodine pentafluoride
IF5
7783-66-6
91(2)
99 11
1.088 10
lithium iodide
LiI
10377-51-2
26(1)
35 9
1.317 10
MgO
1309-48-4
23(0)
31 9
1.348 10
nitric oxide
NO
10102-43-9
23(3)
32(4) 11
1.386 10
nitrogen dioxide
NO2
10102-44-0
29(0)
37(0) 11
1.290 10
molecular nitrogen
N2
7727-37-9
21(0)
29 11
1.400 10
azanylidynephosphane
NP
17739-47-8
28(1)
30 11
1.076 10
nitrogen trichloride
Cl3 N
10025-85-1
59(1)
58(1)
67 9
nitrogen trifluoride
NF3
7783-54-2
45(0)
45(0)
BrNO
13444-87-6
37(1)
N-oxonitramide
molecular fluorine
7
magnesium oxide
nitrosyl bromide
CV (2)
23(1)
24(4)
B(T)
B’(T)
-0.010 9
0.0002 9
-0.018 9
0.0002 9
1.141 10
-1.372 9
0.0171 9
53(0) 11
1.185 10
-0.085 9
0.0007 9
46 11
1.224 10
Molecule
8
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
nitrosyl chloride
NClO
2696-92-6
36(0)
36(0)
45(0) 11
1.229 10
-0.538 9
0.0069 9
nitrosyl fluoride
FNO
7789-25-5
32(2)
31(2)
40(2) 11
1.252 10
-0.426 9
0.0028 9
nitrous oxide
N2 O
10024-97-2
30(1)
39 11
1.274 10
nitryl fluoride
FNO2
10022-50-1
42(1)
50 11
1.200 10
nitryl chloride
ClNO2
13444-90-1
45(1)
53 11
1.173 10
molecular oxygen
O2
7782-44-7
21(0)
21(1)
29 11
1.394 10
-0.016 9
0.0002 9
ozone
O3
10028-15-6
31(0)
31(0)
39(0) 11
1.269 10
-0.099 9
0.0008 9
perchloryl fluoride
ClFO3
7616-94-6
57(1)
57(1)
65 11
1.147 10
-0.306 9
0.0021 9
trichlorophosphane
PCl3
7719-12-2
63(0)
63(0)
72(0) 11
1.131 10
-1.593 9
0.0199 9
trifluorophosphane
PF3
7783-55-3
50(1)
50(1)
59 11
1.165 10
-0.135 9
0.0010 9
phosphorus(V) oxychloride
Cl3 OP
39380-77-3
77(0)
85(0) 11
1.109 10
phosphorus(V) oxyfluoride
PF3 O
13478-20-1
61(1)
69 11
1.130 10
potassium bromide
KBr
7758-02-3
29(1)
37 9
1.291 10
potassium chloride
KCl
7447-40-7
28(1)
36 11
1.295 10
potassium iodide
KI
7681-11-0
29(1)
37 9
1.289 10
silicon monosulfide
SiO
25423-24-9
24(0)
32 11
1.346 10
oxoniumylidynesilanide
SiO
10097-28-6
22(0)
30 11
1.385 10
sodium bromide
NaBr
7647-15-6
28(0)
36(0) 11
1.297 10
sodium chloride
NaCl
7647-14-5
28(1)
36 9
1.303 10
sodium fluoride
NaF
7681-49-4
26(1)
34 9
1.321 10
Molecule
Formula
CAS
CV (1)
sodium iodide
INa
7681-82-5
28(1)
sulfur dioxide
SO2
7446-09-5
32(1)
sulfur trioxide
SO3
7446-11-9
sulfur hexafluoride
SF6
sulfur tetrafluoride
CV (2)
CP
γ
9
B(T)
B’(T)
37 9
1.288 10
31(1)
40 11
1.263 10
-0.426 9
0.0041 9
42(1)
42(1)
51 11
1.196 10
-0.704 9
0.0079 9
2551-62-4
89(2)
89(2)
97 11
1.094 10
-0.279 9
0.0021 9
SF4
7783-60-0
69(1)
78 11
1.120 10
1,1,2,2-tetrafluorohydrazine
N2 F4
10036-47-2
71(1)
71(2)
79 11
1.117 10
-0.260 9
0.0020 9
tetrafluorosilane
SiF4
7783-61-1
65(1)
65(1)
74 11
1.127 10
-0.139 9
0.0012 9
thionyl chloride
SOCl2
7719-09-7
58(0)
58(0)
67(0) 11
1.145(0.002) 10
-1.845 9
0.0219 9
sulfur dichloride
SCl2
10545-99-0
43(1)
42(1)
51 9
1.195 10
-1.114 9
0.0128 9
fluorooxy hypofluorite
F2 O2
7783-44-0
54(1)
62 11
1.155 10
difluorine monoxide
F2 O
7783-41-7
35(1)
43 11
1.238 10
selenium hexafluoride
SeF6
7783-79-1
102(2)
110 11
1.082 10
tetrachlorogermane
GeCl4
10038-98-9
88(1)
97(1) 11
1.095 10
-2.022 9
0.0234 9
sulfuryl fluoride
SO2 F2
2699-79-8
58(1)
66 11
1.145 10
bromine monoxide
BrO
15656-19-6
28(1)
34 11
1.199 10
bromine dioxide
BrO2
21255-83-4
37(1)
45 11
1.224 10
trifluoro-λ 3 -chlorane
ClF3
7790-91-2
56(0)
64(0) 11
1.150 10
thionyl difluoride
SOF2
7783-42-8
48(1)
57 11
1.170 10
oxotin
OSn
1314-10-9
23(0)
32 11
1.355 10
iron dichloride
FeCl2
7758-94-3
99(70)
116(82) 9
1.169 10
88(1)
Molecule
Formula
CAS
CV (1)
titanium tetrachloride
TiCl4
11130-18-0
scandium trifluoride
ScF3
iron oxide
CV (2)
10
CP
γ
B(T)
B’(T)
87(0)
96(0) 11
1.095 10
37362-95-1
59(1)
68 11
1.154 10
FeO
1345-25-1
23(0)
31 9
1.360 10
white phosphor
P4
12185-10-3
40(1)
67 11
1.395(0.385) 10
phosphor
P
7723-14-0
12(0)
21 9
1.667 10
copper chloride
CuCl
7758-89-6
27(1)
35 9
1.309 10
trichlorostibane
Cl3 Sb
10025-91-9
68(1)
77 9
1.122 10
argon
Ar
7440-37-1
12(0)
12(0)
21 11
1.667 10
-0.016 9
0.0002 9
helium
He
7440-59-7
12(0)
12(0)
21 11
1.667 10
0.013 9
0.0000 9
krypton
Kr
7439-90-9
12(0)
12(0)
21 11
1.667 10
-0.051 9
0.0004 9
neon
Ne
7440-01-9
12(0)
12(0)
21 11
1.667 10
0.011 9
0.0000 9
tetrachlorosilane
Cl4 Si
10026-04-7
82(2)
81(2)
90 11
1.101 10
-1.504 9
0.0151 9
tetrachlorostannane
Cl4 Sn
7646-78-8
90(0)
89(0)
98(0) 11
1.092 10
-3.034 9
0.0406 9
tetrachlorovanadium
Cl4 V
7632-51-1
88(0)
96(0) 11
1.095 10
xenon
Xe
7440-63-3
12(0)
21 11
1.667 10
-0.129 9
0.0008 9
pentafluorophosphorane
PF5
7647-19-0
76(2)
85 11
1.109 10
pentachlorophosphorane
PCl5
10026-13-8
104(0)
112(0) 11
1.080 10
sulfuryl dichloride
Cl2 O2 S
7791-25-5
69(1)
68(2)
77 11
1.121 10
-1.860 9
0.0235 9
dinitrogen tetroxide
N2 O4
10544-72-6
71(1)
70(2)
79 11
1.121 10
-1.117 9
0.0240 9
difluoroboranyl(difluoro)borane
B2 F4
13965-73-6
71(1)
79 11
1.121 10
12(0)
Molecule
Formula
CAS
CV (1)
difluoramine
F2 HN
10405-27-3
hydrogen azide
HN3
hydrogen bromide
CV (2)
11
CP
γ
36(1)
43 11
1.211 10
7782-79-8
36(1)
44 11
1.220 10
HBr
10035-10-6
21(0)
29 11
1.399 10
hydrogen chloride
HCl
7647-01-0
21(0)
29 11
1.399 10
hydrogen fluoride
HF
7664-39-3
21(0)
29 9
1.399 10
hydrogen iodide
HI
10034-85-2
21(0)
29 11
1.399 10
hypochlorous acid
HOCl
7790-92-3
29(0)
37(0) 11
1.287 10
lithium hydroxide
LiOH
1310-65-2
38(1)
46 11
1.220 10
nitric acid
HNO3
7697-37-2
46(0)
54(0) 11
1.185 10
nitrous acid
HNO2
7782-77-6
38(0)
46(0) 11
1.224 10
perchloric acid
ClHO4
7601-90-3
65(1)
73 9
1.128 10
potassium hydroxide
KOH
1310-58-3
37(5)
45(7) 11
1.207 10
sodium hydroxide
NaOH
1310-73-2
40(0)
48(0) 11
1.208 10
trichlorosilicon
SiHCl3
10025-78-2
67(0)
76(0) 11
1.124 10
trifluorosilane
SiHF3
13465-71-9
53(1)
60 11
1.151 10
calcium hydroxide
CaH2 O2
1305-62-0
65(1)
73 9
1.128 10
dichlorosilane
Cl2 H2 Si
4109-96-0
53(1)
62(1) 11
1.154 10
sulfuric acid
H2 SO4
7664-93-9
76(2)
84 9
1.110 10
molecular hydrogen
H2
1333-74-0
21(1)
29(1) 11
1.406 10
hydrogen peroxide
H2 O2
7722-84-1
34(0)
43(0) 11
1.239 10
21(1)
67(0)
B(T)
B’(T)
-0.144 9
0.0012 9
-1.050 9
0.0100 9
0.000 9
0.0000 9
Molecule
12
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
hydrogen selenide
H2 Se
7783-07-5
26(1)
26(1)
35 11
1.315 10
-0.246 9
0.0016 9
hydrogen sulfide
H2 S
7783-06-4
26(1)
26(1)
34 11
1.321 10
-0.323 9
0.0039 9
oxidane
H2 O
7732-18-5
25(1)
25(1)
34 11
1.329 10
-1.154 9
0.0183 9
arsine
AsH3
7784-42-1
30(0)
30(0)
38(0) 11
1.275 10
-0.241 9
0.0014 9
boric acid
BH3 O3
11113-50-1
57(1)
66 9
1.146 10
bromosilane
SiH3 Br
13465-73-1
44(1)
53 11
1.187 10
chlorogermane
H3 ClGe
13637-65-5
47(1)
55 11
1.167 10
chlorosilane
SiH3 Cl
13465-78-6
43(0)
51(0) 11
1.194 10
fluorogermane
FGeH3
13537-30-9
44(1)
52 11
1.182 10
fluorosilane
SiH3 F
13537-33-2
39(1)
47 11
1.214 10
hydroxylamine
H3 NO
7803-49-8
38(1)
47 9
1.216 10
phosphane
H3 P
7803-51-2
29(1)
29(1)
37 11
1.289 10
-0.174 9
0.0012 9
azane
NH3
7664-41-7
27(0)
27(0)
35(0) 11
1.304 10
-0.260 9
0.0026 9
stibane
SbH3
7803-52-3
33(1)
41 11
1.251 10
germane
GeH4
7782-65-2
37(0)
45(0) 11
1.227 10
-0.169 9
0.0012 9
hydrazine
N2 H4
302-01-2
41(0)
49(0) 11
1.196 10
silane
H4 Si
7803-62-5
34(1)
43 11
1.241 10
-0.135 9
0.0008 9
diborane(6)
B2 H6
19287-45-7
53(1)
57(1) 11
1.127(0.056) 10
disilane
Si2 H6
1590-87-0
71(1)
80(1) 11
1.118 10
-0.500 9
0.0000 9
pentaborane(9)
B5 H9
19624-22-7
91(2)
100 11
1.085(0.018) 10
37(0)
34(1)
Molecule
Formula
CAS
CV (1)
tetraborane(10)
B4 H10
18283-93-7
hexaborane(10)
B6 H10
bromo(trifluoro)methane
CV (2)
13
CP
γ
B(T)
B’(T)
86(2)
93 11
1.084 10
23777-80-2
118(2)
126 11
1.065(0.004) 10
CBrF3
75-63-8
61(1)
69 11
1.136 10
-0.300 9
0.0000 9
carbon dioxide
CO2
124-38-9
29(0)
37(0) 11
1.289 10
carbon monoxide
CO
630-08-0
21(0)
29 11
1.399 10
tetrachloromethane
CCl4
56-23-5
75(0)
83(0) 11
1.111 10
tetrafluoromethane
CF4
75-73-0
53(1)
61 11
1.158 10
carbonyl difluoride
CF2 O
353-50-4
39(0)
47(0) 11
1.214 10
chloro(trifluoro)methane
CClF3
75-72-9
59(1)
67 11
1.142 10
carbononitridic chloride
CNCl
506-77-4
37(1)
45 11
1.227(0.002) 10
carbononitridic fluoride
CNF
1495-50-7
34(1)
42 11
1.245 10
carbononitridic iodide
CNI
506-78-5
40(1)
48 11
1.208(0.001) 10
dibromo(difluoro)methane
CBr2 F2
75-61-6
69(1)
77 11
1.121 10
dichloro(difluoro)methane
CCl2 F2
75-71-8
64(0)
72(0) 11
1.130 10
trichloro(fluoro)methane
CCl3 F
75-69-4
70(1)
70(2)
78 11
1.119 10
-0.771 9
0.0048 9
trifluoro(iodo)methane
CF3 I
2314-97-8
62(0)
62(0)
71(0) 11
1.133 10
-0.541 9
0.0041 9
carbon disulfide
CS2
75-15-0
37(0)
46(0) 11
1.224(0.001) 10
bromo trichloro methane
CBrCl3
75-62-7
77(2)
85 11
1.108 10
sulfanylidenemethanone
COS
463-58-1
33(0)
42(0) 11
1.250(0.001) 10
cyanogen bromide
CNBr
506-68-3
39(1)
47 11
1.219(0.006) 10
Molecule
Formula
CAS
CV (1)
bromo-chloro-difluoromethane
CBrClF2
353-59-3
66(1)
tetranitromethane
CN4 O8
509-14-8
155(16)
carbonyl dichloride
COCl2
75-44-5
49(0)
bromo-chloro-fluoromethane
CHBrClF
593-98-6
chloro(difluoro)methane
CHClF2
dichloro(fluoro)methane
CV (2)
14
CP
γ
B(T)
B’(T)
75 11
1.125 10
-0.700 9
0.0000 9
153(17)
164(17) 11
1.058 10
-4.497 9
0.0636 9
49(0)
58(0) 11
1.168 10
-0.581 9
0.0045 9
55(1)
63 11
1.152 10
75-45-6
48(1)
57(1) 11
1.176 10
CHCl2 F
75-43-4
53(0)
61(0) 11
1.158 10
formonitrile
HCN
74-90-8
28(1)
36 11
1.302 10
bromoform
CHBr3
75-25-2
63(1)
71 11
1.133 10
chloroform
CHCl3
67-66-3
57(1)
66 11
1.146 10
fluoroform
CHF3
75-46-7
44(0)
51(0) 11
1.182(0.018) 10
-0.188 9
0.0017 9
isothiocyanic acid
CHNS
3129-90-6
38(1)
47 11
1.218 10
triiodomethane
CHI3
75-47-8
67(1)
75 11
1.125 10
bromodifluoromethane
CHBrF2
1511-62-2
50(0)
58(0) 11
1.165 10
-0.500 9
0.0000 9
bromo(chloro)methane
CH2 BrCl
74-97-5
46(0)
53(0) 11
1.175(0.018) 10
-1.600 9
0.0000 9
chloro(fluoro)methane
CH2 ClF
593-70-4
39(0)
47(0) 11
1.215 10
dibromomethane
CH2 Br2
74-95-3
47(1)
55(1) 11
1.180 10
dichloromethane
CH2 Cl2
75-09-2
43(0)
51(0) 11
1.195 10
difluoromethane
CH2 F2
75-10-5
35(0)
43(0) 11
1.241 10
-0.296 9
0.0028 9
diiodomethane
CH2 I2
75-11-6
50(0)
58(0) 11
1.168 10
methanal
CH2 O
50-00-0
27(1)
35 11
1.307 10
-0.612 9
0.0076 9
43(0)
34(0)
27(1)
Molecule
Formula
CAS
CV (1)
methanoic acid
CH2 O2
64-18-6
borane carbonyl
BH3 CO
bromomethane
15
CP
γ
B(T)
B’(T)
37(1)
46 9
1.223 10
13205-44-2
50(1)
60 11
1.192(0.015) 10
CH3 Br
74-83-9
34(0)
42(0) 11
1.244 10
-0.500 9
0.0000 9
chloromethane
CH3 Cl
74-87-3
33(0)
32(0)
41(0) 11
1.256 10
-0.413 9
0.0036 9
fluoromethane
CH3 F
593-53-3
29(0)
29(0)
37(0) 11
1.285 10
-0.205 9
0.0018 9
methanamide
CH3 NO
75-12-7
37(1)
45(1) 12
1.229 10
iodomethane
CH3 I
74-88-4
35(1)
43(2) 11
1.232 10
-0.723 9
0.0054 9
azidomethane
CH3 N3
624-90-8
55(1)
63 12
1.152 10
nitromethane
CH3 NO2
75-52-5
48(1)
45(1)
57(1) 11
1.170 10
-4.429 9
0.0829 9
trichloro(methyl)silane
SiCH3 Cl3
75-79-6
94(1)
94(1)
103(1) 11
1.087(0.001) 10
-1.731 9
0.0186 9
methyl nitrite
CH3 NO2
624-91-9
55(1)
63 12
1.151 10
methyl nitrate
CH3 NO3
598-58-3
68(0)
76(0) 11
1.122 10
CH3 ClO2 S
124-63-0
76(2)
84 12
1.110 10
methane
CH4
74-82-8
27(1)
36 11
1.304 10
0.000(0.100) 9
0.0000 9
methanethiol
CH4 S
74-93-1
42(1)
42(1)
50 11
1.198 10
-0.582 9
0.0045 9
methanol
CH4 O
67-56-1
36(0)
34(0)
44(0) 11
1.233 10
-2.077 9
0.0502 9
urea
CH4 N2 O
57-13-6
64(7)
72(8) 12
1.126(0.008) 10
methanesulfonic acid
CH4 O3 S
75-75-2
66(1)
74 12
1.126 10
methyl dichlorosilane
CH4 Cl2 Si
75-54-7
82(1)
91(1) 12
1.105(0.006) 10
-1.187 9
0.0117 9
thiourea
CH4 N2 S
17370-85-3
66(1)
74 12
1.125(0.001) 10
methanesulfonyl chloride
CV (2)
35(2)
82(1)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
CH5 N
74-89-5
42(1)
43(2)
51(2) 11
1.199 10
-0.515 9
0.0051 9
CH5 ClSi
993-00-0
69(1)
69(1)
78(1) 12
1.119 10
-0.929 9
0.0099 9
CH6 Si
992-94-9
58(0)
58(0)
66(0) 11
1.143 10
-0.310 9
0.0022 9
1,1,1-trichloro-2,2,2-trifluoro-ethane
C2 Cl3 F3
354-58-5
112(0)
111(0)
120(0) 12
1.074 10
-1.301 9
0.0125 9
1,1,2-trichloro-1,2,2-trifluoro-ethane
C2 Cl3 F3
76-13-1
115(4)
115(4)
124(4) 12
1.074 10
-1.125 9
0.0078 9
1,1-dichloro-2,2-difluoroethene
C2 Cl2 F2
79-35-6
79(2)
87 12
1.106 10
1,2-dichloro-1,1,2,2-tetrafluoroethane
C2 Cl2 F4
1320-37-2
108(0)
117(0) 12
1.077 10
-0.765 9
0.0042 9
1-chloro-1,1,2,2,2-pentafluoroethane
C2 ClF5
76-15-3
101(2)
110(2) 12
1.081 10
1-chloro-1,2,2-trifluoroethene
C2 ClF3
79-38-9
76(2)
84 11
1.110 10
2,2,2-trifluoroacetonitrile
C2 F3 N
353-85-5
69(1)
78 11
1.129 10
oxalonitrile
C2 N2
460-19-5
48(0)
57(0) 11
1.171(0.001) 10
1,1,2,2-tetrachloroethene
C2 Cl4
127-18-4
87(0)
95(0) 12
1.096 10
1-bromo-1,2,2-trifluoroethene
C2 BrF3
598-73-2
76(2)
86 12
1.113(0.007) 10
-0.600 9
0.0000 9
1,1-dichloro-1,2,2,2-tetrafluoroethane
C2 Cl2 F4
374-07-2
107(0)
116(0) 12
1.077 10
-0.723 9
0.0061 9
1,1,1,2,2,2-hexachloroethane
C2 Cl6
67-72-1
129(2)
138(2) 12
1.065 10
1,1,1,2,2,2-hexafluoroethane
C2 F6
76-16-4
98(1)
106(0) 11
1.085 10
-0.229 9
0.0018 9
1,1,1,2,2-pentachloro-2-fluoroethane
C2 Cl5 F
354-56-3
122(2)
130 12
1.068 10
1,1,2,2-tetrachloro-1,2-difluoroethane
C2 Cl4 F2
76-12-0
116(0)
115(0)
124(0) 12
1.072 10
-2.526 9
0.0283 9
1,1,1,2-tetrachloro-2,2-difluoroethane
C2 Cl4 F2
76-11-9
115(0)
114(0)
123(0) 11
1.072 10
-2.527 9
0.0284 9
C2 F4
116-14-3
72(0)
72(0)
80(0) 11
1.115 10
-0.214 9
0.0017 9
methanamine
chloro(methyl)silicon
methylsilane
16
1,1,2,2-tetrafluoroethene
108(0)
107(0)
98(1)
Molecule
Formula
CAS
CV (1)
2,2,2-trichloroacetyl chloride
C2 Cl4 O
76-02-8
1,1,1,2,2-pentachloroethane
C2 HCl5
1,1,2-trichloroethene
CP
γ
B(T)
B’(T)
102(0)
110(0) 12
1.081 10
76-01-7
110(0)
118(0) 12
1.076 10
C2 HCl3
79-01-6
72(0)
80(0) 11
1.116 10
-2.797 9
0.0534 9
C2 HF3 O2
76-05-1
86(2)
94 12
1.097 10
C2 HF3
359-11-5
61(1)
69 12
1.137 10
C2 HClF2
359-10-4
64(1)
72 11
1.130 10
C2 HBrClF3
200-912-0
97(1)
96(1)
105(1) 12
1.085 10
-1.665 9
0.0204 9
C2 HF5
354-33-6
86(2)
86(2)
94 12
1.097 10
-0.374 9
0.0031 9
2-chloro-1,1,1,2-tetrafluoroethane
C2 HClF4
2837-89-0
91(0)
91(0)
99(0) 12
1.092 10
-0.631 9
0.0055 9
2,2,2-trichloroacetaldehyde
C2 HCl3 O
75-87-6
89(2)
86(2)
97 12
1.094 10
-4.833 9
0.0928 9
2,2-dichloro-1,1,1-trifluoroethane
C2 HCl2 F3
306-83-2
94(0)
94(0)
102(0) 11
1.088 10
-1.036 9
0.0091 9
1,2-dichloro-1,1,2-trifluoroethane
C2 HCl2 F3
354-23-4
95(1)
95(1)
103(1) 12
1.088 10
-1.051 9
0.0094 9
1,1,1,2-tetrafluoroethane
C2 H2 F4
811-97-2
78(1)
78(1)
86(1) 12
1.106 10
-0.491 9
0.0044 9
1,1,2,2-tetrabromoethane
C2 H2 Br4
79-27-6
99(0)
108(0) 12
1.084 10
1,1,2,2-tetrachloroethane
C2 H2 Cl4
79-34-5
91(1)
100(1) 11
1.092 10
1,1-dichloroethene
C2 H2 Cl2
75-35-4
58(1)
66(1) 11
1.144(0.004) 10
1,1-difluoroethene
C2 H2 F2
75-38-7
51(1)
59(1) 11
1.164 10
-0.192 9
0.0014 9
2-chloroacetyl chloride
C2 H2 Cl2 O
79-04-9
71(0)
79(0) 12
1.117 10
(Z)-1,2-dichloroethene
C2 H2 Cl2
156-59-2
57(0)
65(0) 11
1.147 10
cis-1,2-difluoroethene
C2 H2 F2
1691-13-0
50(0)
58(0) 11
1.166 10
2,2,2-trifluoroacetic acid
1,1,2-trifluoroethene
2-chloro-1,1-difluoroethene
2-bromo-2-chloro-1,1,1-trifluoroethane
1,1,1,2,2-pentafluoroethane
CV (2)
70(0)
17
51(1)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
oxaldehyde
C2 H2 O2
107-22-2
52(0)
52(1)
60(0) 11
1.158 10
-0.996 9
0.0115 9
ethenone
C2 H2 O
463-51-4
42(2)
42(2)
51(2) 11
1.191 10
-0.318 9
0.0026 9
C2 H2 Cl2
156-60-5
58(0)
67(0) 11
1.143 10
C2 H2
74-86-2
36(1)
44 11
1.233 10
C2 H2 Cl2 O2
79-43-6
140(3)
148 12
1.059 10
1,3,4-thiadiazole
C2 H2 N2 S
289-06-5
52(1)
60 12
1.161 10
1,1,1,2-tetrachloroethane
C2 H2 Cl4
630-20-6
94(0)
103(0) 11
1.088 10
1,1,2,2-tetrafluoroethane
C2 H2 F4
359-35-3
82(0)
82(0)
90(0) 12
1.101 10
-0.465 9
0.0038 9
1,1,1-trichloro-2-fluoroethane
C2 H2 Cl3 F
2366-36-1
93(1)
91(1)
101(1) 12
1.089 10
-2.740 9
0.0372 9
2-chloro-1,1,1-trifluoroethane
C2 H2 ClF3
75-88-7
81(0)
81(0)
89(0) 11
1.102 10
-0.767 9
0.0064 9
1,1,1-trichloroethane
C2 H3 Cl3
71-55-6
84(0)
84(1)
93(0) 11
1.099 10
-1.540 9
0.0186 9
1,1,1-trifluoroethane
C2 H3 F3
420-46-2
70(0)
70(0)
78(0) 11
1.118 10
-0.411 9
0.0035 9
1,1,2-trichloroethane
C2 H3 Cl3
79-00-5
78(2)
86(2) 11
1.109 10
1-chloro-1,1-difluoroethane
C2 H3 ClF2
75-68-3
75(0)
83(0) 11
1.111 10
-0.800 9
0.0088 9
acetonitrile
C2 H3 N
75-05-8
44(1)
52 11
1.189 10
bromoethene
C2 H3 Br
593-60-2
47(1)
56 11
1.176 10
-0.675 9
-0.0001 9
chloroethene
C2 H3 Cl
75-01-4
45(0)
45(0)
54(0) 11
1.184 10
-0.410 9
0.0021 9
fluoroethene
C2 H3 F
75-02-5
42(1)
42(1)
50 12
1.197 10
-0.263 9
0.0022 9
iodoethene
C2 H3 I
593-66-8
50(0)
58(0) 11
1.167 10
C2 H3 NO
624-83-9
48(5)
56(6) 12
1.160 10
-1.545 9
0.0222 9
(E)-1,2-dichloroethene
acetylene
2,2-dichloroacetic acid
18
methylimino(oxo)methane
74(1)
47(6)
Molecule
Formula
CAS
CV (1)
acetyl fluoride
C2 H3 FO
557-99-3
54(1)
acetyl chloride
C2 H3 ClO
75-36-5
60(0)
isocyanomethane
C2 H3 N
593-75-9
methyl thiocyanate
C2 H3 NS
1,1,2-trifluoroethane
19
CP
γ
B(T)
B’(T)
62 12
1.154 10
68(0) 11
1.140 10
-1.764 9
0.0258 9
44(1)
52(1) 11
1.191 10
556-64-9
64(1)
73 12
1.129 10
C2 H3 F3
430-66-0
69(1)
77(1) 12
1.120 10
-0.609 9
0.0059 9
2-chloroacetaldehyde
C2 H3 ClO
107-20-0
58(1)
66 12
1.144 10
1,1-dichloro-1-fluoroethane
C2 H3 Cl2 F
1717-00-6
80(0)
80(0)
88(0) 11
1.104 10
-0.954 9
0.0081 9
methyl carbonochloridate
C2 H3 ClO2
79-22-1
75(5)
74(5)
83(5) 12
1.106 10
-1.407 9
0.0171 9
trichloro(ethenyl)silane
C2 H3 Cl3 Si
75-94-5
99(0)
98(0)
108(0) 12
1.085(0.001) 10
-3.100 9
0.0408 9
1,1-dichloroethane
C2 H4 Cl2
75-34-3
68(0)
77(0) 11
1.121(0.001) 10
1,1-difluoroethane
C2 H4 F2
75-37-6
60(0)
68(0) 11
1.138 10
-0.511 9
0.0047 9
1,2-dibromoethane
C2 H4 Br2
106-93-4
78(1)
86(2) 12
1.105 10
1,2-dichloroethane
C2 H4 Cl2
107-06-2
70(1)
78(1) 11
1.120 10
1,2-difluoroethane
C2 H4 F2
624-72-6
59(1)
68 12
1.140 10
-0.750 9
0.0063 9
1-chloro-1-fluoroethane
C2 H4 ClF
1615-75-4
64(1)
73 12
1.129 10
ethanal
C2 H4 O
75-07-0
47(0)
55(0) 11
1.177 10
-1.198 9
0.0173 9
acetic acid
C2 H4 O2
64-19-7
55(0)
64(0) 11
1.151 10
oxirane
C2 H4 O
75-21-8
40(0)
39(0)
48(0) 11
1.211 10
-0.609 9
0.0055 9
methyl formate
C2 H4 O2
107-31-3
57(1)
57(1)
66(1) 11
1.143 10
-1.036 9
0.0122 9
C2 H4
74-85-1
35(1)
35(1)
43 11
1.240 10
-0.139 9
0.0010 9
ethene
CV (2)
59(0)
68(1)
60(0)
59(1)
46(0)
Molecule
Formula
CAS
CV (1)
1,1-dibromoethane
C2 H4 Br2
557-91-5
CP
γ
72(1)
80(1) 11
1.117 10
C2 H4 N2 O6
628-96-6
123(2)
131 12
1.068 10
C2 H4 S
420-12-2
45(0)
54(0) 11
1.183 10
2-chloroethanol
C2 H5 ClO
107-07-3
68(1)
76 12
1.123 10
ethanamide
C2 H5 NO
60-35-5
57(3)
65(4) 12
1.141 10
bromoethane
C2 H5 Br
74-96-4
56(0)
64(0) 11
1.149 10
chloroethane
C2 H5 Cl
75-00-3
54(0)
63(0) 11
1.153 10
aziridine
C2 H5 N
145379-92-6
43(0)
52(0) 12
1.194 10
fluoroethane
C2 H5 F
353-36-6
51(1)
59(1) 11
1.162 10
C2 H5 NO2
17829-66-2
78(2)
87 12
1.106 10
iodoethane
C2 H5 I
75-03-6
57(1)
66(1) 11
1.146 10
nitroethane
C2 H5 NO2
79-24-3
71(0)
79(0) 11
1.117 10
ethyl nitrite
C2 H5 NO2
109-95-5
70(1)
78 12
1.119 10
N-methylformamide
C2 H5 NO
123-39-7
55(6)
63(7) 12
1.140 10
trichloro(ethyl)silane
C2 H5 Cl3 Si
115-21-9
109(2)
118(2) 12
1.077 10
ethanesulfonyl chloride
C2 H5 ClO2 S
594-44-5
96(2)
104 12
1.087 10
(1E)-N-hydroxyethanimine
C2 H5 NO
107-29-9
66(1)
74 12
1.126 10
1,2-ethanedithiol
C2 H6 S2
540-63-6
86(2)
94 12
1.097 10
methyldisulfanylmethane
C2 H6 S2
624-92-0
86(2)
94 12
1.097 10
methylsulfanylmethane
C2 H6 S
75-18-3
66(0)
74(0) 11
1.126 10
2-nitrooxyethyl nitrate
thiirane
20
2-aminoacetic acid
CV (2)
45(0)
43(1)
67(0)
108(2)
65(1)
66(0)
B(T)
B’(T)
-1.372 9
0.0180 9
-0.800 9
0.0000 9
-1.346 9
0.0153 9
-5.556 9
0.0914 9
-2.648 9
0.0324 9
-2.541 9
0.0379 9
-0.893 9
0.0075 9
Molecule
Formula
CAS
CV (1)
methylsulfinylmethane
C2 H6 OS
67-68-5
ethane
C2 H6
ethanethiol
21
CP
γ
B(T)
B’(T)
82(1)
90(1) 12
1.101 10
74-84-0
44(0)
52(0) 11
1.188 10
-0.200 9
0.0000 9
C2 H6 S
75-08-1
65(0)
73(0) 11
1.129 10
ethanol
C2 H6 O
64-17-5
57(0)
65(0) 11
1.146 10
ethane-1,2-diol
C2 H6 O2
107-21-1
74(1)
83 11
1.112 10
methoxymethane
C2 H6 O
115-10-6
57(1)
65(1) 11
1.145 10
-0.485 9
0.0040 9
dimethyl sulfate
C2 H6 O4 S
77-78-1
110(1)
118(2) 12
1.075 10
chloro(dimethyl)alumane
C2 H6 AlCl
1184-58-3
81(2)
89 12
1.103 10
dichloro(dimethyl)silane
C2 H6 Cl2 Si
75-78-5
104(0)
113(0) 12
1.083(0.004) 10
-2.160 9
0.0267 9
2-sulfanylethanol
C2 H6 OS
60-24-2
77(2)
86 12
1.108 10
methylurea
C2 H6 N2 O
598-50-5
76(8)
83(9) 12
1.102 10
2-aminoethanol
C2 H7 NO
141-43-5
77(0)
86(0) 12
1.108 10
N-methylmethanamine
C2 H7 N
124-40-3
62(0)
62(0)
71(0) 11
1.134 10
-0.680 9
0.0062 9
ethanamine
C2 H7 N
75-04-7
64(1)
63(1)
72(1) 11
1.132 10
-0.789 9
0.0075 9
C2 H7 ClSi
1066-35-9
88(2)
88(2)
97 12
1.094 10
-1.262 9
0.0130 9
1,2-diaminoethane
C2 H8 N2
107-15-3
83(2)
81(2)
91 12
1.100 10
-3.517 9
0.0529 9
dimethyl silane
C2 H8 Si
1111-74-6
84(2)
84(2)
92 12
1.099 10
-0.615 9
0.0045 9
1,1,1,3,3,3-hexafluoropropan-2-one
C3 F6 O
684-16-2
111(2)
110(2)
119(2) 12
1.074 10
-0.686 9
0.0073 9
1,1,2,3,3,3-hexafluoroprop-1-ene
C3 F6
116-15-4
123(21)
124(22)
132(22) 12
1.077 10
-0.582 9
0.0043 9
1,1,1,2,2,3,3,3-octafluoropropane
C3 F8
76-19-7
138(2)
138(2)
146(2) 12
1.060 10
-0.536 9
0.0047 9
chloro(dimethyl)silane
CV (2)
57(1)
103(0)
22
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
1,1,2-trifluoro-2-(trifluoromethoxy)ethene
C3 F6 O
1187-93-5
117(2)
117(3)
125 12
1.071 10
-0.557 9
0.0048 9
3,3,3-trifluoroprop-1-yne
C3 HF3
661-54-1
78(2)
86 12
1.107 10
prop-2-ynenitrile
C3 HN
1070-71-9
56(1)
65 12
1.148 10
1,1,1,2,3,3,3-heptafluoropropane
C3 HF7
431-89-0
128(3)
136 12
1.065 10
-0.668 9
0.0057 9
propanedinitrile
C3 H2 N2
109-77-3
63(1)
72 12
1.131 10
1,1,1,3,3,3-hexafluoropropane
C3 H2 F6
690-39-1
116(2)
116(2)
125(2) 12
1.072 10
-0.752 9
0.0061 9
1,1,1,2,3,3-hexafluoropropane
C3 H2 F6
431-63-0
116(1)
116(1)
124(1) 12
1.072 10
-0.815 9
0.0075 9
1,3-oxazole
C3 H3 NO
288-42-6
52(0)
51(0)
60(0) 12
1.160 10
-1.546 9
0.0204 9
prop-2-enenitrile
C3 H3 N
107-13-1
56(1)
64 12
1.149 10
3,3,3-trifluoroprop-1-ene
C3 H3 F3
677-21-4
83(2)
92 12
1.100 10
-0.655 9
0.0069 9
3-chloroprop-1-yne
C3 H3 Cl
624-65-7
62(1)
71 12
1.133 10
1,2-oxazole
C3 H3 NO
288-14-2
51(1)
60(1) 12
1.164 10
-3.372 9
0.0528 9
1,3-thiazole
C3 H3 NS
288-47-1
60(1)
68 12
1.139 10
1,1,1,3,3-pentafluoropropane
C3 H3 F5
460-73-1
107(1)
107(1)
116(0) 12
1.078 10
-0.879 9
0.0083 9
1,1,2,2,3-pentafluoropropane
C3 H3 F5
679-86-7
107(2)
107(2)
115 12
1.078 10
-0.934 9
0.0087 9
1,1,1,2,2-pentafluoropropane
C3 H3 F5
1814-88-6
110(4)
110(4)
118(4) 12
1.078 10
-0.633 9
0.0052 9
C3 H4
463-49-0
51(0)
51(0)
59(0) 12
1.164 10
-0.381 9
0.0027 9
oxetan-2-one
C3 H4 O2
57-57-8
63(0)
71(0) 12
1.132 10
cyclopropanone
C3 H4 O
5009-27-8
56(1)
64 12
1.149 10
C3 H4
2781-85-3
44(1)
53 12
1.187 10
propa-1,2-diene
cyclopropene
128(3)
83(2)
50(1)
Molecule
Formula
CAS
CV (1)
1,3-dioxolan-2-one
C3 H4 O3
96-49-1
73(1)
prop-2-enal
C3 H4 O
107-02-8
63(1)
prop-1-yne
C3 H4
74-99-7
1H-pyrazole
C3 H4 N2
ethenyl formate
prop-2-yn-1-ol
23
CP
γ
82 12
1.113 10
71 11
1.132 10
52(1)
61 12
1.159 10
288-13-1
70(1)
78 12
1.119 10
C3 H4 O2
692-45-5
65(0)
74(0) 12
1.128 10
C3 H4 O
107-19-7
64(1)
73 12
1.129 10
(E)-1,3-dichloroprop-1-ene
C3 H4 Cl2
8022-76-2
81(4)
89(4) 12
1.100 10
(Z)-1,3-dichloroprop-1-ene
C3 H4 Cl2
10061-01-5
80(5)
88(6) 12
1.100 10
1,2,3-trichloropropane
C3 H5 Cl3
96-18-4
105(1)
113(1) 12
1.078 10
2-bromoprop-1-ene
C3 H5 Br
557-93-7
70(1)
78 12
1.119 10
2-chloroprop-1-ene
C3 H5 Cl
557-98-2
70(1)
78 12
1.119 10
3-bromoprop-1-ene
C3 H5 Br
106-95-6
69(1)
78 12
1.120 10
3-chloroprop-1-ene
C3 H5 Cl
107-05-1
67(1)
75 12
1.125 10
(Z)-1-fluoroprop-1-ene
C3 H5 F
19184-10-2
60(1)
68 12
1.138 10
(E)-1-fluoroprop-1-ene
C3 H5 F
20327-65-5
60(1)
68 12
1.138 10
2-fluoroprop-1-ene
C3 H5 F
1184-60-7
68(1)
76 12
1.122 10
3-fluoroprop-1-ene
C3 H5 F
818-92-8
62(1)
70 12
1.134 10
C3 H5 NO
109-78-4
76(2)
85 12
1.109 10
propanenitrile
C3 H5 N
107-12-0
66(1)
74 12
1.127 10
(Z)-1-chloroprop-1-ene
C3 H5 Cl
16136-84-8
59(1)
68 12
1.140 10
3-hydroxypropanenitrile
CV (2)
62(1)
65(0)
B(T)
B’(T)
-2.162 9
0.0325 9
-1.289 9
0.0155 9
Molecule
Formula
CAS
CV (1)
(E)-1-chloroprop-1-ene
C3 H5 Cl
16136-85-9
acrylamide
C3 H5 NO
CP
γ
64(1)
72 12
1.130 10
122775-19-3
74(1)
82(2) 12
1.111 10
C3 H5 ClO2
96-34-4
90(2)
99 12
1.092 10
(1E)-1-bromo-1-propene
C3 H5 Br
590-13-6
60(1)
68 12
1.139 10
(1Z)-1-bromo-1-propene
C3 H5 Br
590-14-7
67(1)
75 12
1.125 10
(1E)-1-iodo-1-propene
C3 H5 I
7796-54-5
69(1)
77 12
1.121 10
(1Z)-1-iodo-1-propene
C3 H5 I
7796-36-3
69(1)
77 12
1.121 10
1,2-dibromopropane
C3 H6 Br2
78-75-1
95(2)
103 12
1.088 10
1,2-difluoropropane
C3 H6 F2
62126-90-3
88(2)
96 12
1.094 10
1,2-dichloropropane
C3 H6 Cl2
78-87-5
91(2)
100(2) 12
1.090 10
1,3,5-trioxane
C3 H6 O3
110-88-3
74(0)
82(0) 12
1.112 10
1,3-dichloropropane
C3 H6 Cl2
142-28-9
92(1)
101(1) 12
1.089 10
propan-2-one
C3 H6 O
67-64-1
66(0)
65(0)
74(0) 11
dimethyl carbonate
C3 H6 O3
616-38-6
92(2)
91(2)
ethyl formate
C3 H6 O2
109-94-4
81(0)
methyl acetate
C3 H6 O2
79-20-9
77(1)
oxetane
C3 H6 O
503-30-0
propanal
C3 H6 O
propanoic acid
methyl 2-chloroacetate
24
prop-1-ene
CV (2)
B(T)
B’(T)
1.126 10
-2.100 9
0.0351 9
100 12
1.091 10
-2.166 9
0.0284 9
89(0) 12
1.103 10
77(1)
86(1) 11
1.107 10
-1.653 9
0.0199 9
53(1)
53(1)
61(1) 12
1.155 10
-0.649 9
0.0037 9
123-38-6
72(0)
71(0)
81(0) 11
1.115 10
-1.695 9
0.0240 9
C3 H6 O2
79-09-4
81(0)
89(0) 12
1.103 10
C3 H6
115-07-1
56(0)
64(0) 12
1.148 10
-0.346 9
0.0025 9
56(0)
Molecule
Formula
CAS
CV (1)
2,2-dichloropropane
C3 H6 Cl2
594-20-7
97(2)
prop-2-en-1-ol
C3 H6 O
107-18-6
68(0)
thiethane
C3 H6 S
287-27-4
60(0)
methoxyethene
C3 H6 O
107-25-5
69(1)
CP
γ
106 12
1.085 10
76(0) 12
1.123 10
68(0) 11
1.138 10
77 12
1.121 10
C3 H6
75-19-4
47(1)
56 11
1.176 10
1-hydroxypropan-2-one
C3 H6 O2
116-09-6
80(2)
88 12
1.104 10
oxiran-2-ylmethanol
C3 H6 O2
556-52-5
77(2)
85 12
1.108 10
1,3,5-triazine-2,4,6-triamine
C3 H6 N6
108-78-1
132(5)
141(6) 12
1.065 10
dichloro-ethenyl-methylsilane
C3 H6 Cl2 Si
124-70-9
108(2)
117 12
1.077 10
1,3-dichloropropan-2-ol
C3 H6 Cl2 O
202-491-9
104(2)
112 12
1.080 10
2,3-dichloropropan-1-ol
C3 H6 Cl2 O
616-23-9
103(2)
111 12
1.081 10
2-methyloxirane
C3 H6 O
75-56-9
64(0)
73(0) 12
1-bromopropane
C3 H7 Br
106-94-5
78(1)
1-chloropropane
C3 H7 Cl
540-54-5
76(0)
1-fluoropropane
C3 H7 F
460-13-9
74(1)
1-iodopropane
C3 H7 I
107-08-4
79(0)
2-bromopropane
C3 H7 Br
75-26-3
81(0)
2-chloropropane
C3 H7 Cl
75-29-6
79(0)
2-fluoropropane
C3 H7 F
420-26-8
75(2)
2-iodopropane
C3 H7 I
75-30-9
82(2)
cyclopropane
CV (2)
65(0)
69(2)
65(2)
107(2)
25
64(0)
76(0)
78(0)
79(0)
81(2)
B(T)
B’(T)
-3.448 9
0.0868 9
-0.632 9
0.0049 9
-18.947 9
0.3365 9
-3.348 9
0.0448 9
1.129 10
-0.958 9
0.0095 9
86(1) 12
1.107 10
-1.600 9
0.0000 9
84(0) 12
1.110 10
-1.104 9
0.0114 9
82 12
1.113 10
87(0) 12
1.105 10
-2.455 9
0.0313 9
89(0) 12
1.103 10
-1.400 9
0.0000 9
87(0) 12
1.105 10
-0.969 9
0.0072 9
83 12
1.111 10
90 12
1.102 10
-1.826 9
0.0294 9
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
C3 H7 NO2
79-46-9
95(2)
91(2)
103 12
1.088 10
-5.872 9
0.0955 9
prop-2-en-1-amine
C3 H7 N
107-11-9
79(0)
78(0)
87(0) 12
1.105 10
-1.101 9
0.0120 9
cyclopropanamine
C3 H7 N
765-30-0
80(0)
89(0) 12
1.103 10
propan-2-yl nitrate
C3 H7 NO3
1712-64-7
112(2)
121 12
1.074 10
N-methylacetamide
C3 H7 NO
79-16-3
68(1)
76 12
1.123 10
N,N-dimethylformamide
C3 H7 NO
68-12-2
86(2)
95(2) 12
1.095 10
C3 H7 N
75-55-8
71(6)
80(6) 12
1.124 10
-1.811 9
0.0248 9
1-nitropropane
C3 H7 NO2
108-03-2
94(1)
103(1) 11
1.089 10
3-chloropropane-1,2-diol
C3 H7 ClO2
96-24-2
106(2)
114 12
1.079 10
propane-1,2,3-triol
C3 H8 O3
56-81-5
107(1)
115(0) 12
1.078 10
propane-1,3-diol
C3 H8 O2
504-63-2
92(1)
100(1) 12
1.091 10
propan-1-ol
C3 H8 O
71-23-8
77(0)
72(0)
86(0) 11
1.108 10
-6.123 9
0.1402 9
propane-2-thiol
C3 H8 S
75-33-2
88(0)
87(0)
96(0) 12
1.095 10
-1.264 9
0.0108 9
propan-2-ol
C3 H8 O
67-63-0
81(0)
78(0)
89(0) 11
1.103 10
-3.421 9
0.0875 9
dimethoxymethane
C3 H8 O2
109-87-5
83(0)
83(0)
92(0) 12
1.100 10
-1.183 9
0.0117 9
methoxyethane
C3 H8 O
540-67-0
85(1)
85(1)
93(1) 11
1.098 10
-0.601 9
0.0055 9
C3 H8
74-98-6
65(1)
65(1)
74 11
1.127 10
-0.389 9
0.0028 9
2-methoxyethanol
C3 H8 O2
109-86-4
92(2)
89(2)
100 12
1.091 10
-3.762 9
0.0589 9
propane-1-thiol
C3 H8 S
107-03-9
87(0)
86(0)
95(0) 12
1.096 10
-1.486 9
0.0146 9
propane-1,2-diol
C3 H8 O2
57-55-6
94(0)
102(0) 12
1.089 10
2-nitropropane
(2S)-2-methylaziridine
26
propane
71(6)
Molecule
Formula
CAS
CV (1)
(2S)-propane-1,2-diol
C3 H8 O2
4254-15-3
(2R)-propane-1,2-diol
C3 H8 O2
methylsulfanylethane
27
CP
γ
B(T)
B’(T)
91(2)
100 12
1.091 10
4254-14-2
91(2)
100 12
1.091 10
C3 H8 S
624-89-5
87(0)
95(0) 12
1.096 10
-1.667 9
0.0203 9
(2R)-1-aminopropan-2-ol
C3 H9 NO
2799-16-8
98(4)
106(4) 12
1.086(0.004) 10
chloro(trimethyl)silane
C3 H9 ClSi
127290-36-2
124(0)
134(0) 12
1.073(0.009) 10
-1.989 9
0.0238 9
N-methylethanamine
C3 H9 N
624-78-2
84(2)
92 12
1.099 10
propan-1-amine
C3 H9 N
107-10-8
84(2)
84(3)
93(3) 11
1.100 10
-1.388 9
0.0152 9
propan-2-amine
C3 H9 N
75-31-0
89(0)
89(0)
98(0) 11
1.093 10
-1.072 9
0.0117 9
trimethylborane
C3 H9 B
593-90-8
81(2)
88 11
1.097 10
C3 H9 O4 P
512-56-1
138(3)
146 9
1.060 10
C3 H9 N
75-50-3
84(2)
92 11
1.100 10
-0.741 9
0.0059 9
3-aminopropan-1-ol
C3 H9 NO
156-87-6
99(2)
107 12
1.084 10
trimethylalumane
C3 H9 Al
200-853-0
91(2)
99 12
1.091 10
trimethylgallane
C3 H9 Ga
1445-79-0
102(2)
102(2)
111 12
1.085(0.005) 10
-1.326 9
0.0131 9
trimethylsilane
C3 H10 Si
993-07-7
108(1)
109(1)
118(1) 11
1.083(0.008) 10
-0.891 9
0.0070 9
propane-1,2-diamine
C3 H10 N2
78-90-0
106(2)
105(2)
115 12
1.078 10
-2.797 9
0.0413 9
propane-1,3-diamine
C3 H10 N2
109-76-2
106(0)
115(0) 12
1.078 10
C3 H10 O3 Si
2487-90-3
132(3)
140 12
1.063 10
-2.611 9
0.0316 9
1,1,2,3,4,4-hexachlorobuta-1,3-diene
C4 Cl6
87-68-3
153(3)
161 12
1.054 10
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
C4 F8
1516-64-9
88(2)
97 9
1.094 10
-0.943 9
0.0078 9
trimethyl phosphate
N,N-dimethylmethanamine
trimethoxysilane
CV (2)
86(0)
125(0)
83(2)
131(3)
88(2)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
C4 F8
115-25-3
150(3)
150(3)
158(3) 12
1.055 10
-0.759 9
0.0064 9
2,3,4,5-tetrachlorothiophene
C4 Cl4 S
6012-97-1
111(2)
120 12
1.075 10
(Z)-but-2-enedinitrile
C4 H2 N2
764-42-1
73(1)
82 12
1.113 10
furan-2,5-dione
C4 H2 O3
108-31-6
103(1)
112(0) 12
1.080 10
1,3-butadiyne
C4 H2
460-12-8
65(1)
74 12
1.127 10
but-1-en-3-yne
C4 H4
689-97-4
65(1)
73 12
1.128 10
4-methylideneoxetan-2-one
C4 H4 O2
2130-41-8
78(3)
87(3) 12
1.109 10
furan
C4 H4 O
110-00-9
57(1)
65 11
1.146 10
-0.829 9
0.0065 9
pyridazine
C4 H4 N2
289-80-5
72(1)
81 12
1.115 10
pyrimidine
C4 H4 N2
289-95-2
57(1)
66 12
1.145 10
butanedinitrile
C4 H4 N2
110-61-2
86(2)
94 12
1.097 10
thiophene
C4 H4 S
110-02-1
64(1)
73 11
1.129 10
-1.298 9
0.0090 9
pyrazine
C4 H4 N2
290-37-9
79(2)
87 12
1.105 10
oxolane-2,5-dione
C4 H4 O3
108-30-5
107(2)
115 12
1.078 10
2-methylprop-2-enenitrile
C4 H5 N
126-98-7
83(2)
91 12
1.100 10
1H-pyrrole
C4 H5 N
109-97-7
63(0)
72(0) 12
1.131 10
pyrrolidine-2,5-dione
C4 H5 NO2
123-56-8
112(2)
120 12
1.074 10
(2E)-2-butenenitrile
C4 H5 N
627-26-9
77(2)
85(2) 12
1.108(0.003) 10
(2Z)-2-butenenitrile
C4 H5 N
1190-76-7
76(2)
84 12
1.110 10
3-butenenitrile
C4 H5 N
109-75-1
79(2)
87 12
1.106 10
1,1,2,2,3,3,4,4-octafluorocyclobutane
57(1)
28
64(1)
Molecule
Formula
CAS
CV (1)
buta-1,2-diene
C4 H6
590-19-2
buta-1,3-diene
C4 H6
but-1-yne
CP
γ
B(T)
B’(T)
71(0)
80(0) 12
1.117 10
-0.600 9
0.0000 9
106-99-0
71(0)
80(0) 12
1.116 10
-0.600 9
0.0000 9
C4 H6
107-00-6
73(1)
81 12
1.114 10
2,3-dihydrofuran
C4 H6 O
1191-99-7
67(1)
67(2)
76 12
1.124 10
-1.293 9
0.0153 9
2,5-dihydrofuran
C4 H6 O
1708-29-8
67(1)
67(2)
76 12
1.124 10
-0.842 9
0.0060 9
2-methylprop-2-enal
C4 H6 O
78-85-3
81(7)
80(8)
89(8) 12
1.097 10
-2.337 9
0.0325 9
acetyl acetate
C4 H6 O3
108-24-7
97(4)
105(4) 12
1.088 10
cyclobutanone
C4 H6 O
1191-95-3
66(1)
74 12
1.126 10
C4 H6
822-35-5
56(1)
64 12
1.148 10
ethenoxyethene
C4 H6 O
109-93-3
78(2)
86 12
1.106 10
-0.900 9
0.0000 9
2-methyl-2-propenoic acid
C4 H6 O2
79-41-4
91(3)
99(4) 12
1.090 10
methyl prop-2-enoate
C4 H6 O2
96-33-3
91(0)
99(0) 12
1.091 10
-1.878 9
0.0227 9
(E)-but-2-enal
C4 H6 O
123-73-9
86(0)
94(0) 12
1.097 10
(E)-but-2-enoic acid
C4 H6 O2
107-93-7
96(4)
104(4) 12
1.087(0.005) 10
(Z)-but-2-enoic acid
C4 H6 O2
503-64-0
100(2)
108 12
1.083 10
ethenyl acetate
C4 H6 O2
108-05-4
91(0)
99(0) 12
1.092 10
-2.066 9
0.0265 9
oxolan-2-one
C4 H6 O2
96-48-0
78(1)
87(1) 12
1.107 10
2-methylprop-1-en-1-one
C4 H6 O
598-26-5
87(2)
95 12
1.096 10
4-methyloxetan-2-one
C4 H6 O2
3068-88-0
80(2)
88 12
1.104 10
C4 H6
503-17-3
70(1)
78 12
1.120 10
cyclobutene
29
2-butyne
CV (2)
90(0)
90(0)
Molecule
Formula
CAS
CV (1)
3,4-dichlorobut-1-ene
C4 H6 Cl2
760-23-6
1,3-dichlorobut-2-ene
C4 H6 Cl2
(E)-1,4-dichlorobut-2-ene
CP
γ
B(T)
B’(T)
106(0)
114(0) 12
1.079 10
-3.000 9
0.0000 9
10075-38-4
105(2)
114 12
1.079 10
C4 H6 Cl2
110-57-6
103(3)
111(3) 12
1.081(0.003) 10
2-isocyanopropane
C4 H7 N
598-45-8
89(2)
97 12
1.093 10
2-methylpropanenitrile
C4 H7 N
78-82-0
91(2)
99 12
1.091 10
butanenitrile
C4 H7 N
109-74-0
90(2)
98 12
1.092 10
3-methoxypropanenitrile
C4 H7 NO
110-67-8
99(2)
107 12
1.084 10
pyrrolidin-2-one
C4 H7 NO
22580-55-8
80(0)
88(0) 12
1.104 10
C4 H7 ClO2
105-39-5
112(2)
120 12
1.074 10
(1E)-1-chloro-1-butene
C4 H7 Cl
7611-87-2
88(2)
96 12
1.094 10
(1Z)-1-chloro-1-butene
C4 H7 Cl
7611-86-1
88(2)
96 12
1.094 10
2-ethyloxirane
C4 H8 O
26249-20-7
88(1)
96(2) 12
1.093 10
-1.900(0.100) 9
0.0000 9
1,3-dioxane
C4 H8 O2
505-22-6
81(2)
90 12
1.102 10
-3.024 9
0.0450 9
1,4-dichlorobutane
C4 H8 Cl2
110-56-5
111(2)
120 12
1.075 10
1,4-dioxane
C4 H8 O2
123-91-1
84(0)
92(0) 12
1.099 10
-3.799 9
0.0537 9
C4 H8
106-98-9
77(0)
86(0) 12
1.108 10
-0.700 9
0.0000 9
butan-2-one
C4 H8 O
78-93-3
94(1)
103(1) 11
1.088 10
-2.483 9
0.0425 9
2-methylpropanoic acid
C4 H8 O2
79-31-2
96(0)
104(0) 12
1.087 10
C4 H8 Cl2 O
111-44-4
122(2)
130 12
1.068 10
C4 H8 O
123-72-8
96(2)
104(2) 11
1.085 10
-2.000(0.100) 9
0.0000 9
ethyl chloroacetate
30
but-1-ene
1-chloro-2-(2-chloroethoxy)ethane
butanal
CV (2)
80(2)
82(0)
93(1)
Molecule
Formula
CAS
CV (1)
butanoic acid
C4 H8 O2
107-92-6
(Z)-but-2-en-1-ol
C4 H8 O
(Z)-but-2-ene
CV (2)
31
CP
γ
B(T)
B’(T)
107(0)
115(0) 12
1.078 10
4088-60-2
93(2)
101 12
1.089 10
C4 H8
590-18-1
72(0)
80(0) 12
1.116 10
-0.700 9
0.0000 9
ethyl acetate
C4 H8 O2
141-78-6
107(3)
116(3) 12
1.076 10
ethoxyethene
C4 H8 O
109-92-2
90(2)
98 12
1.093 10
2-methylpropanal
C4 H8 O
78-84-2
91(1)
99(1) 12
1.092 10
-1.544 9
0.0174 9
methylcyclopropane
C4 H8
594-11-6
74(1)
82 12
1.113 10
2-methylprop-1-ene
C4 H8
115-11-7
80(0)
80(0)
88(0) 12
1.104 10
-0.652 9
0.0060 9
propyl formate
C4 H8 O2
110-74-7
102(0)
101(0)
110(0) 12
1.082 10
-2.148 9
0.0276 9
tetrahydrothiophene 1,1-dioxide
C4 H8 O2 S
126-33-0
109(2)
117 12
1.077 10
oxolane
C4 H8 O
109-99-9
68(0)
76(0) 11
1.122 10
-1.120 9
0.0103 9
(E)-but-2-ene-1,4-diol
C4 H8 O2
821-11-4
102(2)
110 12
1.082 10
(Z)-but-2-ene-1,4-diol
C4 H8 O2
6117-80-2
96(2)
104 12
1.087 10
(E)-but-2-en-1-ol
C4 H8 O
504-61-0
92(2)
100 12
1.091 10
methyl propanoate
C4 H8 O2
554-12-1
103(2)
102(2)
111 12
1.081 10
-2.237 9
0.0271 9
thiolane
C4 H8 S
110-01-0
83(1)
83(1)
91(1) 11
1.101 10
-1.201 9
0.0098 9
cyclobutanol
C4 H8 O
2919-23-5
86(2)
94 12
1.097 10
but-3-en-2-ol
C4 H8 O
598-32-3
73(1)
81 12
1.114 10
cyclobutane
C4 H8
287-23-0
62(0)
71(0) 12
1.134 10
(E)-2-butene
C4 H8
624-64-6
79(0)
88(0) 12
1.105 10
-0.700 9
0.0000 9
90(1)
68(0)
Molecule
Formula
CAS
CV (1)
2,2-dimethyloxirane
C4 H8 O
558-30-5
methyl 2-hydroxypropanoate
C4 H8 O3
1-bromobutane
32
CP
γ
B(T)
B’(T)
90(2)
98 12
1.093 10
-1.700 9
0.0000 9
547-64-8
117(0)
126(0) 12
1.071 10
C4 H9 Br
109-65-9
103(1)
111(2) 12
1.080 10
-2.500 9
0.0000 9
1-chloro-2-methylpropane
C4 H9 Cl
513-36-0
100(3)
108(3) 12
1.081 10
-1.542 9
0.0163 9
1-chlorobutane
C4 H9 Cl
109-69-3
102(1)
110(2) 12
1.081 10
1-iodo-2-methylpropane
C4 H9 I
513-38-2
106(2)
114 12
1.078 10
1-iodobutane
C4 H9 I
542-69-8
104(3)
112(3) 12
1.078 10
2-bromo-2-methylpropane
C4 H9 Br
507-19-7
108(2)
117 12
1.077 10
2-bromobutane
C4 H9 Br
78-76-2
104(2)
113 12
1.080 10
-2.100 9
0.0000 9
2-chloro-2-methylpropane
C4 H9 Cl
507-20-0
104(1)
113(1) 12
1.080 10
(2R)-2-chlorobutane
C4 H9 Cl
22157-31-9
104(0)
112(0) 12
1.080 10
2-iodobutane
C4 H9 I
52152-71-3
106(0)
114(0) 12
1.078 10
morpholine
C4 H9 NO
110-91-8
108(1)
116(1) 12
1.077 10
pyrrolidine
C4 H9 N
123-75-1
73(0)
81(0) 12
1.114 10
-1.952 9
0.0316 9
1-bromo-2-methylpropane
C4 H9 Br
78-77-3
103(2)
111 12
1.081 10
2-methyl-2-nitropropane
C4 H9 NO2
594-70-7
118(2)
127 12
1.070 10
N,N-dimethylacetamide
C4 H9 NO
127-19-5
102(2)
110 12
1.082 10
2-fluoro-2-methylpropane
C4 H9 F
353-61-7
101(2)
109 12
1.082 10
2-iodo-2-methylpropane
C4 H9 I
558-17-8
106(2)
114 12
1.078 10
C4 H9 NO2
52006-62-9
112(6)
120(6) 11
1.072 10
1-nitrobutane
CV (2)
100(3)
72(0)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
1,2-dimethoxyethane
C4 H10 O2
110-71-4
114(2)
113(2)
122 12
1.073 10
-2.217 9
0.0249 9
butane-1,4-diol
C4 H10 O2
110-63-4
115(1)
123(1) 12
1.073 10
butane-1-thiol
C4 H10 S
109-79-5
111(2)
119(2) 12
1.074 10
butan-1-ol
C4 H10 O
71-36-3
100(0)
108(0) 12
1.083 10
-10.000 9
0.3000 9
2-methylpropan-1-ol
C4 H10 O
68989-27-5
103(2)
111 12
1.081 10
2-methylpropane-2-thiol
C4 H10 S
75-66-1
114(2)
122(2) 12
1.072 10
(3R)-butane-1,3-diol
C4 H10 O2
6290-03-5
115(2)
123 12
1.073 10
(3S)-butane-1,3-diol
C4 H10 O2
24621-61-2
115(2)
123 12
1.073 10
C4 H10
106-97-8
90(0)
98(0) 12
1.092 10
-0.700 9
0.0000 9
(2-hydroxyethoxy)ethan-2-ol
C4 H10 O3
111-46-6
126(1)
135(1) 12
1.066 10
ethylsulfanylethane
C4 H10 S
352-93-2
108(0)
108(0)
117(0) 11
1.077 10
-2.129 9
0.0230 9
2-methylpropane
C4 H10
75-28-5
88(0)
88(0)
97(0) 12
1.094 10
-0.633 9
0.0052 9
2-methoxypropane
C4 H10 O
598-53-8
104(2)
104(2)
113(2) 12
1.079 10
-1.108 9
0.0108 9
2-ethoxyethanol
C4 H10 O2
110-80-5
113(2)
121 12
1.074 10
1-methoxypropane
C4 H10 O
557-17-5
104(0)
112(0) 12
1.080 10
-1.220 9
0.0124 9
2-(2-hydroxyethylsulfanyl)ethanol
C4 H10 O2 S
111-48-8
135(3)
143 12
1.062 10
diethyl sulfate
C4 H10 O4 S
64-67-5
130(3)
138 12
1.064 10
(2S)-butane-2-thiol
C4 H10 S
513-53-1
110(2)
118(2) 12
1.076(0.001) 10
ethyldisulfanylethane
C4 H10 S2
110-81-6
133(0)
142(0) 12
1.062 10
butane-2,3-diol
C4 H10 O2
513-85-9
116(3)
125(3) 12
1.073 10
butane
87(0)
33
104(0)
Molecule
Formula
CAS
CV (1)
(2R,3R)-butane-2,3-diol
C4 H10 O2
24347-58-8
(2S,3S)-butane-2,3-diol
C4 H10 O2
(2R,3S)-butane-2,3-diol
34
CP
γ
B(T)
B’(T)
115(2)
123 12
1.073 10
19132-06-0
115(2)
123 12
1.073 10
C4 H10 O2
5341-95-7
115(2)
123 12
1.073 10
(2R)-butan-2-ol
C4 H10 O
14898-79-4
105(2)
114 12
1.079 10
(2S)-butan-2-ol
C4 H10 O
4221-99-2
105(2)
114 12
1.079 10
butane-1,2-diol
C4 H10 O2
584-03-2
116(2)
125(2) 12
1.072 10
ethoxyethane
C4 H10 O
60-29-7
110(1)
110(2)
119(2) 11
1.075 10
-1.191 9
0.0124 9
2-methylpropan-2-ol
C4 H10 O
75-65-0
105(0)
105(0)
114(0) 11
1.079 10
-2.018 9
0.0258 9
2-hydroperoxy-2-methylpropane
C4 H10 O2
75-91-2
124(2)
133 12
1.067 10
butane-1,2,3-triol
C4 H10 O3
4435-50-1
132(3)
141 12
1.063 10
butane-1,2,4-triol
C4 H10 O3
3068-00-6
130(3)
139 12
1.064 10
2-ethylsulfanylethanol
C4 H10 OS
110-77-0
122(2)
131 12
1.068 10
2-methylpropane-1-thiol
C4 H10 S
513-44-0
112(2)
111(2)
120(2) 12
1.073 10
-2.209 9
0.0261 9
2-methylsulfanylpropane
C4 H10 S
1551-21-9
110(2)
110(2)
118(2) 12
1.076 10
-1.877 9
0.0179 9
2-methylpropane-1,3-diol
C4 H10 O2
2163-42-0
114(2)
122 12
1.073 10
piperazine
C4 H10 N2
110-85-0
111(2)
119 12
1.075 10
1-methoxypropan-2-ol
C4 H10 O2
107-98-2
116(0)
124(0) 12
1.072 10
-4.179 9
0.0647 9
C4 H11 NO2
111-42-2
133(1)
141(1) 12
1.063 10
N-ethylethanamine
C4 H11 N
109-89-7
109(2)
109(2)
118(2) 12
1.075 10
-1.498 9
0.0141 9
2-methylpropan-1-amine
C4 H11 N
78-81-9
108(2)
107(2)
116 12
1.077 10
-1.872 9
0.0211 9
2-(2-hydroxyethylamino)ethanol
CV (2)
114(0)
Molecule
Formula
CAS
CV (1)
butan-1-amine
C4 H11 N
109-73-9
(2S)-butan-2-amine
C4 H11 N
2-methylpropan-2-amine
CP
γ
B(T)
B’(T)
111(2)
119(2) 12
1.074 10
13952-84-6
108(3)
116(3) 12
1.078(0.004) 10
C4 H11 N
75-64-9
112(1)
120(1) 12
1.074 10
2-aminobutan-1-ol
C4 H11 NO
13054-87-0
118(0)
126(0) 12
1.071 10
N,N-diethylhydroxylamine
C4 H11 NO
3710-84-7
118(2)
116(3)
126 12
1.070 10
-3.817 9
0.0572 9
2-(dimethylamino)ethanol
C4 H11 NO
108-01-0
118(2)
115(3)
126 12
1.071 10
-3.965 9
0.0604 9
tetramethoxysilane
C4 H12 O4 Si
681-84-5
169(3)
167(4)
177 9
1.052 10
-3.968 9
0.0544 9
C4 H12 Si
75-76-3
136(2)
136(2)
145(2) 11
1.062(0.003) 10
-1.156 9
0.0093 9
2-(2-aminoethylamino)ethanol
C4 H12 N2 O
111-41-1
137(3)
145 12
1.061 10
dimethoxy(dimethyl)silane
C4 H12 O2 Si
1112-39-6
140(3)
149 12
1.059 10
-2.604 9
0.0301 9
C4 H13 N3
111-40-0
144(3)
152 12
1.058 10
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
C5 Cl6
77-47-4
166(3)
175 12
1.050 10
penta-1,3-diyne
C5 H4
4911-55-1
84(2)
92 12
1.099 10
furan-2-carbaldehyde
C5 H4 O2
98-01-1
90(0)
98(0) 12
1.093 10
3-methylfuran-2,5-dione
C5 H4 O3
616-02-4
98(2)
107 12
1.085 10
pyridine
C5 H5 N
110-86-1
70(0)
78(0) 12
1.120 10
cyclopenta-1,3-diene
C5 H6
542-92-7
67(1)
75 12
1.124 10
1-penten-3-yne
C5 H6
646-05-9
84(2)
92 12
1.099 10
2-methylbut-1-en-3-yne
C5 H6
78-80-8
88(2)
96 12
1.095 10
C5 H6 O
534-22-5
81(2)
90 12
1.102 10
tetramethylsilane
35
N-(2-aminoethyl)ethane-1,2-diamine
2-methylfuran
CV (2)
139(3)
Molecule
Formula
CAS
CV (1)
2-methylthiophene
C5 H6 S
554-14-3
3-methylfuran
C5 H6 O
3-methylthiophene
36
CP
γ
87(0)
95(0) 12
1.096 10
930-27-8
82(2)
90 12
1.102 10
C5 H6 S
616-44-4
88(0)
96(0) 12
1.095 10
(Z)-pent-3-en-1-yne
C5 H6
1574-40-9
89(2)
97 12
1.094 10
furan-2-ylmethanol
C5 H6 O2
98-00-0
111(2)
119 12
1.075 10
(E)-pent-3-en-1-yne
C5 H6
2004-69-5
94(2)
102 12
1.088 10
1-penten-4-yne
C5 H6
871-28-3
86(2)
94 12
1.097 10
oxane-2,6-dione
C5 H6 O3
108-55-4
106(2)
114 12
1.078 10
1-methylpyrrole
C5 H7 N
96-54-8
82(0)
91(0) 12
1.101 10
C5 H7 NO2
105-56-6
117(2)
126 12
1.071 10
pent-1-yne
C5 H8
627-19-0
99(2)
108 12
1.084 10
2-methylbuta-1,3-diene
C5 H8
78-79-5
94(0)
103(0) 12
1.088 10
C5 H8 O
120-92-3
87(0)
95(0) 12
1.096 10
C5 H8
142-29-0
73(0)
81(0) 12
1.114 10
ethyl prop-2-enoate
C5 H8 O2
140-88-5
112(1)
120(0) 12
1.074 10
methyl 2-methylprop-2-enoate
C5 H8 O2
80-62-6
108(0)
107(0)
116(0) 12
(3E)-penta-1,3-diene
C5 H8
2004-70-8
92(2)
92(2)
(3Z)-penta-1,3-diene
C5 H8
1574-41-0
89(0)
penta-1,4-diene
C5 H8
591-93-5
96(7)
C5 H8 O2
123-54-6
106(0)
ethyl 2-cyanoacetate
cyclopentanone
cyclopentene
pentane-2,4-dione
CV (2)
B(T)
B’(T)
-0.964 9
0.0075 9
1.077 10
-2.550 9
0.0325 9
100(2) 12
1.089 10
-0.995 9
0.0077 9
88(0)
97(0) 12
1.094 10
-1.238 9
0.0120 9
95(8)
104(8) 12
1.083 10
-0.825 9
0.0049 9
114(0) 12
1.078 10
94(0)
Molecule
Formula
CAS
CV (1)
spiropentane
C5 H8
157-40-4
80(2)
3-methyl-1,2-butadiene
C5 H8
598-25-4
95(3)
2,3-pentadiene
C5 H8
591-96-8
1,2-pentadiene
C5 H8
pent-2-yne
CP
γ
37
B(T)
B’(T)
88 12
1.104 10
94(3)
103(3) 12
1.086 10
-0.998 9
0.0084 9
94(4)
94(4)
103(4) 12
1.091 10
-0.977 9
0.0074 9
591-95-7
92(0)
92(0)
101(0) 12
1.090 10
-1.233 9
0.0111 9
C5 H8
627-21-4
90(2)
99 12
1.092 10
3-methyl-1-butyne
C5 H8
598-23-2
99(2)
108 12
1.084 10
penta-1,3-diene
C5 H8
504-60-9
94(2)
102 12
1.088 10
prop-2-enyl acetate
C5 H8 O2
591-87-7
110(2)
118 12
1.076 10
-2.768 9
0.0371 9
pentanedial
C5 H8 O2
111-30-8
125(3)
133 12
1.067 10
2-hydroxyethyl prop-2-enoate
C5 H8 O3
818-61-1
138(3)
146 12
1.060 10
methyl 3-oxobutanoate
C5 H8 O3
105-45-3
119(1)
127(1) 12
1.070 10
3-methylbut-3-en-2-one
C5 H8 O
814-78-8
96(2)
95(2)
104 12
1.087 10
-2.441 9
0.0309 9
ethenyl propanoate
C5 H8 O2
105-38-4
112(1)
111(1)
120(1) 12
1.075 10
-2.466 9
0.0313 9
2,2-dimethylpropanenitrile
C5 H9 N
630-18-2
116(2)
125 12
1.072 10
2-aminopentanedioic acid
C5 H9 NO4
56-86-0
166(3)
174 12
1.050 10
C5 H9 N
110-59-8
114(2)
122 12
1.073 10
C5 H9 NO
872-50-4
95(1)
103(1) 12
1.088 10
2-isocyano-2-methylpropane
C5 H9 N
7188-38-7
112(2)
120 12
1.074 10
morpholine-4-carbaldehyde
C5 H9 NO2
4394-85-8
133(0)
142(0) 12
1.062 10
C5 H9 F
66213-84-1
106(2)
114 12
1.079 10
pentanenitrile
1-methyl-2-pyrrolidinone
(1E)-1-fluoro-1-pentene
CV (2)
108(2)
Molecule
Formula
CAS
CV (1)
(1Z)-1-fluoro-1-pentene
C5 H9 F
66213-83-0
1,1-dimethylcyclopropane
C5 H10
pent-1-ene
CP
γ
B(T)
B’(T)
106(2)
114 12
1.079 10
1630-94-0
99(2)
107 12
1.084 10
C5 H10
109-67-1
103(3)
111(3) 12
1.079 10
-1.113 9
0.0105 9
2,2-dimethylpropanal
C5 H10 O
630-19-3
116(2)
124 12
1.072 10
pentan-2-one
C5 H10 O
107-87-9
115(3)
113(4)
123(4) 12
1.071 10
-3.764 9
0.0533 9
C5 H10
563-45-1
105(6)
105(7)
114(7) 12
1.082 10
-0.985 9
0.0086 9
3-methylbutanoic acid
C5 H10 O2
503-74-2
128(0)
136(0) 12
1.065 10
pentan-3-one
C5 H10 O
96-22-0
122(0)
130(0) 12
1.068 10
-3.694 9
0.0551 9
butyl formate
C5 H10 O2
592-84-7
125(0)
133(0) 12
1.067 10
cyclopentane
C5 H10
287-92-3
75(0)
83(0) 12
1.112 10
ethyl (2S)-2-hydroxypropanoate
C5 H10 O3
13171-69-2
138(0)
147(0) 12
1.060 10
ethyl propanoate
C5 H10 O2
105-37-3
127(3)
135 12
1.066 10
2-methylpropyl formate
C5 H10 O2
542-55-2
125(1)
133(1) 12
1.067 10
-2.448 9
0.0325 9
tert-butyl formate
C5 H10 O2
762-75-4
125(4)
134(4) 12
1.068 10
pentanoic acid
C5 H10 O2
109-52-4
130(0)
138(0) 12
1.064 10
propyl acetate
C5 H10 O2
109-60-4
128(0)
136(0) 12
1.065 10
-3.171 9
0.0431 9
[(2S)-oxolan-2-yl]methanol
C5 H10 O2
97-99-4
131(3)
140 12
1.063 10
methyl butanoate
C5 H10 O2
623-42-7
126(0)
125(0)
135(0) 12
1.066 10
-3.202 9
0.0441 9
(Z)-pent-2-ene
C5 H10
627-20-3
94(4)
94(5)
102(5) 12
1.086 10
-1.149 9
0.0104 9
(E)-pent-2-ene
C5 H10
646-04-8
102(2)
102(2)
110(2) 12
1.080 10
-1.148 9
0.0103 9
3-methylbut-1-ene
CV (2)
102(3)
120(0)
38
124(1)
126(0)
Molecule
Formula
CAS
CV (1)
cyclopentanol
C5 H10 O
96-41-3
2-methyltetrahydrofuran
C5 H10 O
3-methylbutan-2-one
CV (2)
39
CP
γ
B(T)
B’(T)
97(2)
105 12
1.086 10
25265-68-3
92(6)
101(7) 12
1.095 10
C5 H10 O
563-80-4
104(2)
112 12
1.080 10
-3.696 9
0.0674 9
thiane
C5 H10 S
1613-51-0
101(1)
109(1) 11
1.083 10
(1R,2S)-1,2-dimethylcyclopropane
C5 H10
930-18-7
95(2)
103 12
1.088 10
(1R,2R)-1,2-dimethylcyclopropane
C5 H10
2402-06-4
97(2)
106 12
1.085 10
ethylcyclopropane
C5 H10
1191-96-4
90(2)
98 12
1.093 10
1-methylcyclobutane
C5 H10
598-61-8
85(2)
93 12
1.098 10
2-methylbut-1-ene
C5 H10
563-46-2
102(2)
101(2)
110 12
1.082 10
-1.060 9
0.0093 9
2-methylbut-2-ene
C5 H10
513-35-9
97(2)
96(2)
105 12
1.086 10
-1.272 9
0.0121 9
propan-2-yl acetate
C5 H10 O2
108-21-4
123(0)
122(0)
131(0) 12
1.068 10
-2.741 9
0.0358 9
methyl 2-methylpropanoate
C5 H10 O2
547-63-7
121(2)
119(3)
129 12
1.069 10
-2.857 9
0.0382 9
3-methylthiolane 1,1-dioxide
C5 H10 O2 S
872-93-5
130(3)
138 12
1.064 10
2-methylbutanal
C5 H10 O
96-17-3
115(1)
114(1)
124(1) 12
1.072 10
-3.092 9
0.0447 9
3-methylbutanal
C5 H10 O
590-86-3
117(1)
115(1)
125(1) 12
1.072 10
-3.137 9
0.0456 9
2-methylthiolane
C5 H10 S
1795-09-1
106(1)
114(1) 12
1.079 10
pentanal
C5 H10 O
110-62-3
118(1)
126(1) 12
1.070 10
-3.570 9
0.0529 9
1-bromopentane
C5 H11 Br
110-53-2
124(2)
132 12
1.067 10
1-chloro-3-methylbutane
C5 H11 Cl
107-84-6
126(3)
134 12
1.066 10
1-chloropentane
C5 H11 Cl
543-59-9
124(1)
132(1) 12
1.067 10
102(2)
116(1)
40
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
1-methylpyrrolidine
C5 H11 N
120-94-5
95(2)
95(2)
103 12
1.088 10
-1.527 9
0.0075 9
piperidine
C5 H11 N
110-89-4
118(2)
117(3)
126 12
1.071 10
-2.044 9
0.0248 9
1-fluoro-2-methylbutane
C5 H11 F
33965-74-1
120(2)
128 12
1.069 10
1-bromo-3-methylbutane
C5 H11 Br
107-82-4
126(3)
134 12
1.066 10
(2S)-1-bromo-2-methylbutane
C5 H11 Br
534-00-9
128(3)
136 12
1.065 10
(2R)-1-bromo-2-methylbutane
C5 H11 Br
10422-35-2
126(3)
134 12
1.066 10
1-bromo-2,2-dimethylpropane
C5 H11 Br
630-17-1
126(3)
134 12
1.066 10
2-bromo-3-methylbutane
C5 H11 Br
18295-25-5
126(3)
134 12
1.066 10
3-bromopentane
C5 H11 Br
1809-10-5
126(3)
134 12
1.066 10
2-bromopentane
C5 H11 Br
107-81-3
126(3)
134 12
1.066 10
2-fluoro-2-methylbutane
C5 H11 F
661-53-0
120(2)
128 12
1.069 10
1-fluoropentane
C5 H11 F
592-50-7
120(2)
129 12
1.069 10
N-tert-butylformamide
C5 H11 NO
2425-74-3
118(2)
127 12
1.070 10
pentane-1,5-diol
C5 H12 O2
111-29-5
137(1)
146(1) 12
1.061 10
pentan-1-ol
C5 H12 O
71-41-0
124(2)
117(2)
132(2) 12
1.067(0.001) 10
-6.827 9
0.1810 9
2-methylbutan-1-ol
C5 H12 O
137-32-6
123(1)
117(1)
132(1) 12
1.068 10
-6.916 9
0.1728 9
2-methylbutan-2-ol
C5 H12 O
75-85-4
134(8)
128(9)
142(9) 12
1.065 10
-6.174 9
0.1557 9
pentan-3-ol
C5 H12 O
584-02-1
127(0)
123(0)
136(0) 12
1.065 10
-4.264 9
0.1054 9
2-(2-methoxyethoxy)ethanol
C5 H12 O3
111-77-3
148(3)
156 12
1.056 10
C5 H12
78-78-4
110(0)
119(0) 12
1.075 10
-1.132 9
0.0097 9
2-methylbutane
110(0)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
C5 H12
109-66-0
112(0)
111(0)
120(0) 12
1.074 10
-1.234 9
0.0118 9
C5 H12 O
628-32-0
126(1)
135(1) 12
1.066 10
C5 H12
463-82-1
112(0)
112(0)
121(0) 12
1.074 10
-0.917 9
0.0075 9
1-methoxybutane
C5 H12 O
628-28-4
127(3)
126(3)
135 12
1.065 10
-1.769 9
0.0197 9
2-methoxy-2-methylpropane
C5 H12 O
1634-04-4
125(2)
125(2)
134(2) 12
1.067 10
-1.702 9
0.0185 9
3-methylbutane-1-thiol
C5 H12 S
541-31-1
133(3)
141 12
1.063 10
3-methylbutan-1-ol
C5 H12 O
123-51-3
123(0)
131(0) 12
1.068 10
-8.270 9
0.2287 9
(2R)-pentan-2-ol
C5 H12 O
31087-44-2
124(2)
133 12
1.067 10
(2S)-pentan-2-ol
C5 H12 O
26184-62-3
124(2)
133 12
1.067 10
ethoxymethoxyethane
C5 H12 O2
462-95-3
124(2)
122(3)
132 12
1.067 10
-2.468 9
0.0307 9
2,2-dimethylpropan-1-ol
C5 H12 O
75-84-3
125(1)
119(1)
134(1) 12
1.067 10
-6.779 9
0.1723 9
2-propoxyethanol
C5 H12 O2
2807-30-9
135(3)
143 12
1.062 10
1-methoxy-2-methylpropane
C5 H12 O
625-44-5
123(2)
123(3)
132 12
1.067 10
-1.691 9
0.0186 9
1-methylsulfanylbutane
C5 H12 S
628-29-5
132(1)
130(1)
140(1) 12
1.063 10
-4.050 9
0.0587 9
2-methoxybutane
C5 H12 O
6795-87-5
128(1)
127(1)
136(1) 12
1.066(0.001) 10
-1.686 9
0.0185 9
3-methylbutan-2-ol
C5 H12 O
598-75-4
126(0)
119(0)
134(0) 12
1.066 10
-7.253 9
0.1865 9
2,2-dimethylpropane-1,3-diol
C5 H12 O2
126-30-7
139(1)
148(1) 12
1.060 10
2,2-bis(hydroxymethyl)propane-1,3-diol
C5 H12 O4
115-77-5
165(0)
173(0) 12
1.050 10
pentane-2,4-diol
C5 H12 O2
625-69-4
140(3)
148(3) 12
1.059(0.001) 10
pentane-2-thiol
C5 H12 S
2084-19-7
133(1)
142(1) 12
1.063 10
-3.070 9
0.0302 9
pentane
1-ethoxypropane
neopentane
114(0)
41
132(1)
Molecule
Formula
CAS
CV (1)
pentan-3-amine
C5 H13 N
616-24-0
N-ethylpropan-1-amine
C5 H13 N
N-ethyl-N-methylethanamine
CP
γ
133(3)
141 12
1.062 10
20193-20-8
130(3)
138 12
1.064 10
C5 H13 N
616-39-7
128(2)
136(2) 12
1.064 10
C5 H13 NO2
105-59-9
153(1)
161(1) 12
1.055 10
pentan-1-amine
C5 H13 N
110-58-7
132(0)
140(0) 12
1.063 10
pentane-1,5-diamine
C5 H14 N2
462-94-2
153(1)
161(2) 12
1.054 10
1,2,3,4,5,6-hexafluorobenzene
C6 F6
392-56-3
147(1)
155(1) 12
1.056 10
1,2,3,4,5,6-hexachlorobenzene
C6 Cl6
118-74-1
167(0)
175(0) 12
1.050 10
1-chloro-2,3,4,5,6-pentafluorobenzene
C6 F5 Cl
344-07-0
150(3)
158 12
1.055 10
1,2,3,4,5-pentafluorobenzene
C6 HF5
363-72-4
135(3)
143 12
1.062 10
2,3,4,5,6-pentafluorophenol
C6 HF5 O
771-61-9
156(1)
165(1) 12
1.053 10
1,2,3,4-tetrafluorobenzene
C6 H2 F4
551-62-2
122(2)
131 12
1.068 10
1,2,3,5-tetrafluorobenzene
C6 H2 F4
2367-82-0
122(2)
131 12
1.068 10
1,2,4,5-tetrafluorobenzene
C6 H2 F4
327-54-8
123(2)
131 12
1.068 10
C6 H2
3161-99-7
96(2)
104 12
1.087 10
1,2,4-trichlorobenzene
C6 H3 Cl3
120-82-1
121(0)
129(0) 12
1.069 10
1,2,4-trifluorobenzene
C6 H3 F3
367-23-7
110(2)
119 12
1.075 10
1,3,5-trifluorobenzene
C6 H3 F3
372-38-3
110(2)
119 12
1.075 10
1-chloro-2,4-dinitrobenzene
C6 H3 ClN2 O4
97-00-7
180(23)
189(24) 12
1.051 10
1,2-dichloro-4-nitrobenzene
C6 H3 Cl2 NO2
99-54-7
153(8)
162(8) 12
1.056 10
2-[2-hydroxyethyl(methyl)amino]ethanol
42
1,3,5-hexatriyne
CV (2)
128(2)
131(0)
145(1)
B(T)
B’(T)
-1.558 9
0.0140 9
-2.851 9
0.0374 9
-2.634 9
0.0364 9
Molecule
Formula
CAS
CV (1)
1,2,3-trichlorobenzene
C6 H3 Cl3
87-61-6
1,3,5-trichlorobenzene
C6 H3 Cl3
1,3,5-trinitrobenzene
CV (2)
43
CP
γ
120(0)
129(0) 12
1.069 10
108-70-3
121(0)
129(0) 12
1.069 10
C6 H3 N3 O6
99-35-4
190(15)
199(16) 12
1.046 10
1,2-dibromobenzene
C6 H4 Br2
583-53-9
116(10)
124(10) 12
1.071(0.006) 10
1,2-dichlorobenzene
C6 H4 Cl2
95-50-1
105(1)
114(0) 12
1.079 10
1,2-difluorobenzene
C6 H4 F2
367-11-3
98(2)
107 12
1.084 10
1,3-dichlorobenzene
C6 H4 Cl2
541-73-1
106(0)
114(0) 12
1.079 10
1,3-difluorobenzene
C6 H4 F2
372-18-9
98(2)
106 12
1.085 10
1,3-dibromobenzene
C6 H4 Br2
108-36-1
109(0)
117(0) 12
1.076 10
1-chloro-2-nitrobenzene
C6 H4 ClNO2
25167-93-5
128(2)
136(2) 12
1.064 10
1-chloro-3-nitrobenzene
C6 H4 ClNO2
121-73-3
128(2)
136(2) 12
1.064 10
1-chloro-4-nitrobenzene
C6 H4 ClNO2
100-00-5
129(2)
137(2) 12
1.064 10
pyridine-3-carbonitrile
C6 H4 N2
100-54-9
91(2)
100 12
1.091 10
1,4-dichlorobenzene
C6 H4 Cl2
106-46-7
105(0)
114(0) 12
1.079 10
1,4-difluorobenzene
C6 H4 F2
540-36-3
98(2)
106 12
1.085 10
1,3-dinitrobenzene
C6 H4 N2 O4
99-65-0
144(3)
152 12
1.058 10
1,2-dinitrobenzene
C6 H4 N2 O4
528-29-0
142(3)
150 12
1.059 10
1,4-dinitrobenzene
C6 H4 N2 O4
100-25-4
143(3)
152 12
1.058 10
cyclohexa-2,5-diene-1,4-dione
C6 H4 O2
106-51-4
99(0)
108(0) 12
1.084 10
3-chlorophenol
C6 H5 ClO
108-43-0
110(2)
118 12
1.076 10
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
bromobenzene
C6 H5 Br
108-86-1
chlorobenzene
C6 H5 Cl
fluorobenzene
CV (2)
44
CP
γ
91(1)
99(1) 12
1.090 10
108-90-7
90(0)
98(0) 12
1.093 10
C6 H5 F
462-06-6
86(0)
94(0) 12
1.097 10
iodobenzene
C6 H5 I
591-50-4
92(2)
101 12
1.090 10
nitrobenzene
C6 H5 NO2
98-95-3
114(5)
123(5) 11
1.075 10
3,5-dichloroaniline
C6 H5 Cl2 N
626-43-7
131(3)
140 12
1.063 10
4-chlorophenol
C6 H5 ClO
106-48-9
110(2)
118 12
1.076 10
pyridine-3-carboxylic acid
C6 H5 NO2
55-22-1
92(2)
101 12
1.090 10
trichloro(phenyl)silane
C6 H5 Cl3 Si
98-13-5
146(0)
155(0) 12
1.058(0.001) 10
2-chloroaniline
C6 H6 ClN
95-51-2
117(2)
125 12
1.071 10
benzene-1,3-diol
C6 H6 O2
108-46-3
115(2)
124 12
1.072 10
benzene
C6 H6
71-43-2
74(0)
82(0) 11
1.112 10
benzenethiol
C6 H6 S
108-98-5
96(0)
105(0) 12
1.086 10
phenol
C6 H6 O
108-95-2
95(1)
104(1) 12
1.088 10
4-nitroaniline
C6 H6 N2 O2
100-01-6
146(10)
155(11) 12
1.060 10
4-chloroaniline
C6 H6 ClN
106-47-8
117(2)
125 12
1.071 10
hexa-1,5-diyne
C6 H6
628-16-0
108(2)
116 12
1.077 10
benzene-1,2-diol
C6 H6 O2
120-80-3
112(2)
120 12
1.074 10
benzene-1,2,3-triol
C6 H6 O3
87-66-1
135(3)
143 12
1.062 10
benzene-1,4-diol
C6 H6 O2
123-31-9
115(0)
124(0) 12
1.072 10
85(0)
74(0)
B(T)
B’(T)
-1.784 9
0.0189 9
-1.500 9
0.0150 9
Molecule
Formula
CAS
CV (1)
2-methylpyridine
C6 H7 N
109-06-8
4-methylpyridine
C6 H7 N
aniline
CV (2)
45
CP
γ
92(0)
100(0) 12
1.091 10
108-89-4
91(0)
100(0) 12
1.091 10
C6 H7 N
62-53-3
101(2)
109(2) 11
1.083 10
3-methylpyridine
C6 H7 N
108-99-6
92(0)
100(0) 12
1.091 10
dimethyl (Z)-but-2-enedioate
C6 H8 O4
624-48-6
159(3)
167 12
1.052 10
phenylhydrazine
C6 H8 N2
100-63-0
115(2)
123 12
1.072 10
cyclohexa-1,4-diene
C6 H8
628-41-1
87(0)
95(0) 12
1.096 10
cyclohexa-1,3-diene
C6 H8
592-57-4
86(1)
95(1) 12
1.097 10
(3E)-hexa-1,3,5-triene
C6 H8
821-07-8
106(2)
114 12
1.079 10
1-methylcyclopenta-1,3-diene
C6 H8
26519-91-5
94(2)
102 12
1.089 10
(3Z)-1,3,5-hexatriene
C6 H8
2612-46-6
106(2)
114 12
1.079 10
2,5-dimethylthiophene
C6 H8 S
638-02-8
105(5)
113(6) 12
1.076 10
2,3-dimethylthiophene
C6 H8 S
632-16-6
114(3)
122(4) 12
1.071 10
3,4-dimethylthiophene
C6 H8 S
632-15-5
116(2)
124(2) 12
1.071 10
2-ethylthiophene
C6 H8 S
872-55-9
109(11)
117(11) 12
1.071 10
benzene-1,2-diamine
C6 H8 N2
95-54-5
126(3)
134 12
1.066 10
benzene-1,3-diamine
C6 H8 N2
108-45-2
126(3)
134 12
1.066 10
benzene-1,4-diamine
C6 H8 N2
106-50-3
126(3)
134 12
1.066 10
hex-1-yne
C6 H10
693-02-7
123(2)
131 12
1.068 10
3,3-dimethylbut-1-yne
C6 H10
917-92-0
115(2)
124 12
1.072 10
99(2)
93(2)
B(T)
B’(T)
-3.867 9
0.0500 9
-1.620 9
0.0183 9
Molecule
Formula
CAS
CV (1)
cyclohexanone
C6 H10 O
108-94-1
CP
γ
B(T)
B’(T)
110(5)
118(5) 12
1.074 10
C6 H10
110-83-8
93(0)
101(0) 12
1.089 10
diethyl oxalate
C6 H10 O4
95-92-1
157(3)
165 12
1.053 10
4-methylpent-3-en-2-one
C6 H10 O
141-79-7
140(1)
149(1) 12
1.059 10
ethyl 3-oxobutanoate
C6 H10 O3
141-97-9
140(1)
148(1) 12
1.059 10
2-acetyloxyethyl acetate
C6 H10 O4
111-55-7
157(3)
165 12
1.053 10
hexa-1,5-diene
C6 H10
592-42-7
111(2)
119 12
1.075 10
-1.592 9
0.0159 9
4-methylpenta-1,3-diene
C6 H10
926-56-7
115(2)
123 12
1.072 10
(3E)-2-methylpenta-1,3-diene
C6 H10
926-54-5
117(2)
116(2)
125(2) 12
1.071(0.001) 10
-1.627 9
0.0157 9
1-methylcyclopentene
C6 H10
693-89-0
92(0)
92(0)
100(0) 12
1.090 10
-1.732 9
0.0195 9
3-methylcyclopentene
C6 H10
1120-62-3
92(0)
91(0)
100(0) 12
1.091 10
-1.517 9
0.0162 9
4-methylcyclopentene
C6 H10
1759-81-5
92(0)
91(0)
100(0) 12
1.091 10
-1.553 9
0.0168 9
1,2-hexadiene
C6 H10
592-44-9
120(2)
119(3)
128 12
1.069 10
-1.995 9
0.0222 9
(3Z)-1,3-hexadiene
C6 H10
14596-92-0
110(2)
118 12
1.076 10
(3E)-1,3-hexadiene
C6 H10
20237-34-7
112(2)
121(2) 12
1.075(0.002) 10
-1.636 9
0.0156 9
(4Z)-hexa-1,4-diene
C6 H10
7318-67-4
110(2)
118 12
1.076 10
(4E)-hexa-1,4-diene
C6 H10
7319-00-8
111(1)
119(2) 12
1.075(0.001) 10
-1.589 9
0.0150 9
2,3-hexadiene
C6 H10
592-49-4
116(2)
124 12
1.072 10
(2E,4E)-hexa-2,4-diene
C6 H10
5194-51-4
118(3)
117(4)
126(4) 12
1.071(0.002) 10
-1.574 9
0.0130 9
(2Z,4E)-hexa-2,4-diene
C6 H10
5194-50-3
109(2)
109(2)
118 12
1.076 10
-1.701 9
0.0167 9
cyclohexene
CV (2)
110(2)
46
112(2)
110(2)
Molecule
Formula
CAS
CV (1)
(2Z,4Z)-hexa-2,4-diene
C6 H10
6108-61-8
3-methylpenta-1,2-diene
C6 H10
4-methyl-1,2-pentadiene
CV (2)
47
CP
γ
109(2)
118 12
1.076 10
7417-48-3
115(2)
123 12
1.072 10
C6 H10
13643-05-5
115(2)
123 12
1.072 10
(3Z)-3-methylpenta-1,3-diene
C6 H10
2787-45-3
116(2)
125(2) 12
1.071(0.001) 10
(3Z)-2-methylpenta-1,3-diene
C6 H10
1501-60-6
115(2)
123 12
1.072 10
(3E)-3-methylpenta-1,3-diene
C6 H10
2787-43-1
115(2)
123 12
1.072 10
2-methylpenta-1,4-diene
C6 H10
763-30-4
122(2)
130 12
1.068 10
3-methylpenta-1,4-diene
C6 H10
1115-08-8
122(2)
130 12
1.068 10
2-methyl-2,3-pentadiene
C6 H10
3043-33-2
122(2)
130 12
1.068 10
3-methylidenepent-1-ene
C6 H10
3404-63-5
122(2)
130 12
1.068 10
2,3-dimethylbuta-1,3-diene
C6 H10
513-81-5
122(2)
130 12
1.068 10
hex-2-yne
C6 H10
764-35-2
112(2)
121 12
1.074 10
hex-3-yne
C6 H10
928-49-4
110(2)
118 12
1.076 10
3-methyl-1-pentyne
C6 H10
922-59-8
121(2)
130 12
1.069 10
4-methyl-1-pentyne
C6 H10
7154-75-8
121(2)
130 12
1.069 10
4-methylpent-2-yne
C6 H10
21020-27-9
115(2)
124 12
1.072 10
2-(prop-2-enoxymethyl)oxirane
C6 H10 O2
90907-93-0
131(3)
140 12
1.063 10
dimethyl butanedioate
C6 H10 O4
106-65-0
168(3)
176 12
1.049 10
oxepan-2-one
C6 H10 O2
502-44-3
114(0)
122(0) 12
1.073 10
1-acetyloxyethyl acetate
C6 H10 O4
542-10-9
149(3)
158 12
1.056 10
122(3)
122(3)
B(T)
B’(T)
-1.505 9
0.0137 9
-1.749 9
0.0184 9
Molecule
Formula
CAS
CV (1)
2-hydroxyethyl 2-methylprop-2-enoate
C6 H10 O3
868-77-9
(E)-2-methylpent-2-enal
C6 H10 O
propanoyl propanoate
48
CP
γ
156(3)
164 12
1.053 10
14250-96-5
129(3)
138 12
1.064 10
C6 H10 O3
123-62-6
143(0)
151(0) 12
1.058 10
propyl prop-2-enoate
C6 H10 O2
925-60-0
149(3)
157 12
1.056 10
4-methylpentanenitrile
C6 H11 N
542-54-1
135(3)
143 12
1.062 10
azepan-2-one
C6 H11 NO
105-60-2
128(3)
136(3) 12
1.064 10
chlorocyclohexane
C6 H11 Cl
542-18-7
115(3)
124(3) 12
1.074 10
fluorocyclohexane
C6 H11 F
372-46-3
108(2)
117 12
1.077 10
hexanenitrile
C6 H11 N
628-73-9
137(3)
145 12
1.061 10
N-prop-2-enylprop-2-en-1-amine
C6 H11 N
124-02-7
130(3)
138 12
1.064 10
hexan-2-one
C6 H12 O
591-78-6
141(2)
149(2) 12
1.058 10
1-ethenoxybutane
C6 H12 O
111-34-2
132(3)
140 12
1.063 10
C6 H12
110-82-7
98(1)
106(1) 12
1.086 10
4-hydroxy-4-methylpentan-2-one
C6 H12 O2
123-42-2
152(0)
160(0) 12
1.055 10
ethyl butanoate
C6 H12 O2
105-54-4
148(1)
157(1) 12
1.056 10
hexanoic acid
C6 H12 O2
142-62-1
153(0)
161(0) 12
1.054 10
2-methylpropyl acetate
C6 H12 O2
110-19-0
147(1)
155(1) 12
1.057 10
tert-butyl acetate
C6 H12 O2
540-88-5
147(0)
156(0) 12
1.057 10
2,4,6-trimethyl-1,3,5-trioxane
C6 H12 O3
123-63-7
140(3)
138(3)
149 12
pentyl formate
C6 H12 O2
638-49-3
148(0)
145(0)
156(0) 12
cyclohexane
CV (2)
147(3)
138(2)
145(1)
B(T)
B’(T)
-3.545 9
0.0558 9
-5.213 9
0.0794 9
-4.168 9
0.0593 9
1.059 10
-4.071 9
0.0595 9
1.056 10
-5.052 9
0.0758 9
Molecule
Formula
CAS
CV (1)
[(2S)-butan-2-yl] acetate
C6 H12 O2
105-46-4
cyclohexanol
C6 H12 O
CP
γ
B(T)
B’(T)
147(0)
155(0) 12
1.057 10
108-93-0
122(4)
130(4) 12
1.067 10
C6 H12
592-41-6
126(2)
126(2)
134(2) 12
1.065 10
-1.722 9
0.0166 9
3,3-dimethylbutan-2-one
C6 H12 O
75-97-8
135(0)
133(0)
143(0) 12
1.062 10
-4.027 9
0.0586 9
butyl acetate
C6 H12 O2
123-86-4
148(4)
156(4) 12
1.055 10
methyl pentanoate
C6 H12 O2
624-24-8
149(3)
157 12
1.056 10
(2S,5R)-2,5-dimethyltetrahydrofuran
C6 H12 O
1003-38-9
107(2)
116 12
1.077 10
4-methylpentan-2-one
C6 H12 O
108-10-1
139(1)
147(1) 12
1.060 10
-4.544 9
0.0674 9
cyclohexanethiol
C6 H12 S
1569-69-3
117(2)
125 12
1.071 10
2-ethoxyethyl acetate
C6 H12 O3
111-15-9
156(3)
165 12
1.053 10
(E)-hex-2-ene
C6 H12
4050-45-7
126(3)
125(3)
134(3) 12
1.065 10
-1.649 9
0.0156 9
methylcyclopentane
C6 H12
96-37-7
101(0)
101(0)
110(0) 12
1.082 10
-1.572 9
0.0142 9
1-ethyl-1-methylcyclopropane
C6 H12
53778-43-1
118(2)
126 12
1.070 10
(1S,2R)-1-ethyl-2-methylcyclopropane
C6 H12
19781-68-1
115(2)
123 12
1.072 10
(1R,2S)-1-ethyl-2-methylcyclopropane
C6 H12
19781-69-2
115(2)
123 12
1.072 10
1,1,2-trimethylcyclopropane
C6 H12
4127-45-1
117(2)
125 12
1.071 10
1-cyclopropylpropane
C6 H12
2415-72-7
113(2)
121 12
1.074 10
isopropylcyclopropane
C6 H12
3638-35-5
118(2)
126 12
1.070 10
(1R,2S)-1,2-dimethylcyclobutane
C6 H12
15679-01-3
110(2)
119 12
1.075 10
(1R,2R)-1,2-dimethylcyclobutane
C6 H12
15679-02-4
110(2)
119 12
1.075 10
hex-1-ene
CV (2)
136(1)
49
Molecule
Formula
CAS
CV (1)
cis-1,3-dimethylcyclobutane
C6 H12
2398-09-6
trans-13-dimethylcyclobutane
C6 H12
ethylcyclobutane
CV (2)
CP
γ
50
B(T)
B’(T)
110(2)
119 12
1.075 10
2398-10-9
110(2)
119 12
1.075 10
C6 H12
4806-61-5
108(2)
116 12
1.077 10
(Z)-hex-2-ene
C6 H12
7688-21-3
120(3)
119(3)
128(3) 12
1.068 10
-1.848 9
0.0190 9
(Z)-hex-3-ene
C6 H12
7642-09-3
118(4)
118(4)
127(4) 12
1.069 10
-1.780 9
0.0187 9
(E)-hex-3-ene
C6 H12
13269-52-8
128(3)
127(3)
136(3) 12
1.064 10
-1.665 9
0.0162 9
2-methylpent-1-en
C6 H12
763-29-1
129(2)
128(2)
137(2) 12
1.064 10
-1.777 9
0.0181 9
3-methylpent-1-ene
C6 H12
760-20-3
136(3)
136(3)
144(3) 12
1.060 10
-1.489 9
0.0137 9
4-methylpent-1-ene
C6 H12
691-37-2
120(2)
120(3)
128(3) 12
1.068 10
-1.704 9
0.0163 9
(Z)-4-methylpent-2-ene
C6 H12
691-38-3
128(3)
127(4)
136(4) 12
1.064 10
-1.607 9
0.0160 9
(E)-4-methylpent-2-ene
C6 H12
674-76-0
130(7)
130(7)
138(7) 12
1.065(0.005) 10
-1.447 9
0.0130 9
2-methylpent-2-en
C6 H12
625-27-4
120(3)
120(3)
129(3) 12
1.068 10
-1.702 9
0.0169 9
(Z)-3-methylpent-2-ene
C6 H12
922-62-3
121(3)
120(4)
129(4) 12
1.067 10
-1.845 9
0.0196 9
(E)-3-methylpent-2-ene
C6 H12
616-12-6
118(0)
118(0)
127(0) 12
1.070 10
-1.712 9
0.0169 9
2,3-dimethylbut-1-ene
C6 H12
563-78-0
126(11)
126(12)
135(12) 12
1.070 10
-1.624 9
0.0162 9
2,3-dimethylbut-2-ene
C6 H12
563-79-1
117(2)
116(2)
125(2) 12
1.070 10
-2.051 9
0.0184 9
3,3-dimethylbut-1-ene
C6 H12
558-37-2
118(2)
118(3)
126 12
1.070 10
-1.317 9
0.0122 9
2-ethylbut-1-ene
C6 H12
760-21-4
122(5)
121(5)
130(5) 12
1.070 10
-1.898 9
0.0199 9
hexanal
C6 H12 O
66-25-1
142(3)
139(4)
151(4) 12
1.057 10
-5.309 9
0.0832 9
hexan-3-one
C6 H12 O
589-38-8
145(2)
143(2)
154(2) 12
1.057 10
-4.939 9
0.0761 9
51
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
3-methylpentan-2-one
C6 H12 O
565-61-7
135(3)
133(3)
143 12
1.062 10
-4.653 9
0.0698 9
propyl propanoate
C6 H12 O2
106-36-5
148(1)
145(1)
156(1) 12
1.056 10
-4.865 9
0.0718 9
1-methoxypropan-2-yl acetate
C6 H12 O3
108-65-6
160(3)
169 12
1.052 10
1,4-diazabicyclo[2.2.2]octane
C6 H12 N2
280-57-9
110(2)
119 12
1.075 10
cyclohexanamine
C6 H13 N
108-91-8
125(3)
133 12
1.067 10
1-bromohexane
C6 H13 Br
111-25-1
149(3)
157 12
1.056 10
3-fluorohexane
C6 H13 F
52688-75-2
143(3)
151 12
1.058 10
1-fluorohexane
C6 H13 F
373-14-8
143(3)
152 12
1.058 10
1-methylpiperidine
C6 H13 N
139252-84-9
139(3)
147 12
1.060 10
N-ethyl-2-methylprop-2-en-1-amine
C6 H13 N
18328-90-0
140(0)
148(0) 12
1.059 10
-3.087 9
0.0402 9
azepane
C6 H13 N
20025-60-9
109(0)
117(0) 12
1.076 10
1-iodohexane
C6 H13 I
638-45-9
150(3)
158(3) 12
1.055 10
1,2-diethoxyethane
C6 H14 O2
629-14-1
155(3)
163 12
1.054 10
-3.998 9
0.0556 9
(4S)-2-methylpentane-2,4-diol
C6 H14 O2
107-41-5
165(1)
173(0) 12
1.051 10
3-methylpentan-1-ol
C6 H14 O
20281-83-8
148(0)
156(0) 12
1.056 10
-6.102 9
0.0967 9
1-ethoxybutane
C6 H14 O
628-81-9
150(1)
158(0) 12
1.056 10
2-(2-ethoxyethoxy)ethanol
C6 H14 O3
111-90-0
169(3)
177 12
1.049 10
1-methoxy-2-(2-methoxyethoxy)ethane
C6 H14 O3
111-96-6
170(3)
178 12
1.049 10
2-propan-2-yloxypropane
C6 H14 O
108-20-3
151(4)
160(4) 12
1.054 10
-2.039 9
0.0212 9
2-butoxyethanol
C6 H14 O2
111-76-2
158(0)
166(0) 12
1.053 10
138(0)
153(3)
144(0)
150(4)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
C6 H14
110-54-3
134(1)
133(1)
142(0) 12
1.062 10
-1.938 9
0.0192 9
C6 H14 N2 O2
56-87-1
190(4)
198 12
1.044 10
1-propoxypropane
C6 H14 O
111-43-3
148(3)
156(4) 12
1.057 10
-2.540 9
0.0312 9
hexan-1-ol
C6 H14 O
25917-35-5
147(3)
155(3) 12
1.056 10
2-ethoxy-2-methylpropane
C6 H14 O
637-92-3
149(1)
157(1) 12
1.056 10
2-methoxy-2-methyl-butane
C6 H14 O
994-05-8
152(0)
151(0)
160(0) 12
1.055 10
-2.499 9
0.0297 9
2-propan-2-ylsulfanylpropane
C6 H14 S
625-80-9
162(1)
159(1)
170(1) 12
1.051 10
-4.101 9
0.0586 9
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
C6 H14 O4
676-18-6
184(4)
192 12
1.045 10
hexane-1-thiol
C6 H14 S
111-31-9
158(3)
166(3) 12
1.052 10
hexane-2-thiol
C6 H14 S
1679-06-7
156(3)
164 12
1.053 10
3-methylpentane
C6 H14
96-14-0
132(1)
132(2)
140(2) 12
1.062 10
-1.689 9
0.0133 9
2-methylpentane
C6 H14
107-83-5
134(1)
133(1)
142(1) 12
1.062 10
-1.804 9
0.0185 9
2,2-dimethylbutane
C6 H14
75-83-2
133(1)
132(1)
141(1) 12
1.062 10
-1.730 9
0.0176 9
2,3-dimethylbutane
C6 H14
79-29-8
131(1)
130(1)
139(1) 12
1.063 10
-1.545 9
0.0079 9
1,1-diethoxyethane
C6 H14 O2
105-57-7
153(3)
152(3)
162 12
1.054 10
-3.069 9
0.0407 9
2-ethylbutan-1-ol
C6 H14 O
97-95-0
146(1)
132(1)
155(1) 12
1.057 10
-11.291 9
0.3188 9
hexane-1,6-diol
C6 H14 O2
629-11-8
160(1)
168(1) 12
1.052 10
hexan-2-ol
C6 H14 O
626-93-7
149(1)
132(1)
157(1) 12
1.056 10
-13.579 9
0.3695 9
hexan-3-ol
C6 H14 O
623-37-0
149(2)
143(2)
157(2) 12
1.056 10
-5.586 9
0.1483 9
2-methylpentane-2,4-diol
C6 H14 O2
5683-44-3
160(3)
169 12
1.052 10
hexane
(2S)-2,6-diaminohexanoic acid
147(4)
52
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
1-methoxypentane
C6 H14 O
628-80-8
150(3)
149(3)
158 12
1.055 10
-2.919 9
0.0367 9
1-methylsulfanylpentane
C6 H14 S
1741-83-9
155(0)
164(0) 12
1.054 10
2-methylpentane-1,3-diol
C6 H14 O2
149-31-5
161(1)
170(1) 12
1.052 10
-32.871 9
0.8741 9
2-methylpentan-1-ol
C6 H14 O
105-30-6
145(1)
153(0) 12
1.057 10
4-methylpentan-2-ol
C6 H14 O
108-11-2
149(1)
143(1)
158(0) 12
1.056 10
-5.690 9
0.1521 9
3-methylpentan-3-ol
C6 H14 O
77-74-7
149(2)
147(2)
158(2) 12
1.056 10
-4.067 9
0.0596 9
C6 H14 N2 O
103-76-4
160(17)
168(18) 12
1.048 10
1-(propyldisulfanyl)propane
C6 H14 S2
629-19-6
180(2)
188(2) 12
1.046 10
1-propylsulfanylpropane
C6 H14 S
111-47-7
153(1)
161(0) 12
1.054 10
1-propylsulfonylpropane
C6 H14 O2 S
598-03-8
180(4)
189 12
1.046 10
1-propoxypropan-2-ol
C6 H14 O2
1569-01-3
160(3)
168 12
1.052 10
-6.061 9
0.0955 9
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
C6 H14 O6
50-70-4
220(1)
229(1) 12
1.038 10
2-ethyl-2-(hydroxymethyl)propane-1,3-diol
C6 H14 O3
77-99-6
174(1)
183(1) 12
1.048 10
1-Isopropoxy-2-propanol
C6 H14 O2
223-533-2
162(3)
159(3)
170 12
1.051 10
-5.319 9
0.0824 9
N-propan-2-ylpropan-2-amine
C6 H15 N
108-18-9
151(3)
150(3)
159 12
1.055 10
-2.290 9
0.0278 9
N-propylpropan-1-amine
C6 H15 N
142-84-7
149(3)
147(3)
157 12
1.056 10
-3.960 9
0.0514 9
2,2’,2”-nitrilotriethanol
C6 H15 NO3
102-71-6
189(0)
197(0) 12
1.044 10
N,N-diethylethanamine
C6 H15 N
121-44-8
156(4)
164(4) 12
1.053 10
-2.061 9
0.0200 9
6-aminohexan-1-ol
C6 H15 NO
4048-33-3
168(3)
176 12
1.050 10
2-(diethylamino)ethanol
C6 H15 NO
100-37-8
162(3)
170 12
1.051 10
-7.768 9
0.1264 9
2-piperazin-1-ylethanol
107(1)
53
156(3)
155(4)
157(3)
Molecule
Formula
CAS
CV (1)
B(T)
B’(T)
C6 H15 NO2
110-97-4
180(4)
N,N-dimethylbutan-1-amine
C6 H15 N
927-62-8
151(2)
1.055 10
-2.824 9
0.0348 9
hexan-1-amine
C6 H15 N
111-26-2
165(4) 12
1.052 10
-4.848 9
0.0722 9
triethylgallane
C6 H15 Ga
137 9
1.054 10
-5.735 9
0.0842 9
hexane-1,6-diamine
176(0)
184(0) 12
1.047 10
4420-74-0
210(4)
218 9
1.041 10
C6 H16 N2
110-18-9
172(6)
170(6)
180(6) 12
1.047 10
-4.000 9
0.0544 9
C6 H18 O3 Si3
541-05-9
238(1)
235(1)
246(1) 12
1.035 10
-6.570 9
0.0891 9
C6 H18 OSi2
107-46-0
230(3)
230(3)
240(3) 11
1.039(0.006) 10
-4.050 9
0.0540 9
C6 H18 N4
112-24-3
205(4)
214 12
1.041 10
C7 H3 F5
771-56-2
156(3)
164 12
1.053 10
C7 H3 ClF3 NO2
121-17-5
184(14)
193(14) 12
1.048 10
C7 H4 F3 NO2
98-46-4
166(14)
174(15) 12
1.053 10
C7 H5 N
100-47-0
101(2)
109 12
1.083 10
trichloromethylbenzene
C7 H5 Cl3
98-07-7
138(0)
146(0) 12
1.060 10
trifluoromethylbenzene
C7 H5 F3
98-08-8
122(0)
130(0) 12
1.068 10
-2.695 9
0.0292 9
benzoyl chloride
C7 H5 ClO
98-88-4
113(0)
121(0) 12
1.074 10
3H-1,3-benzothiazole-2-thione
C7 H5 NS2
149-30-4
130(3)
138 12
1.064 10
1-(2-hydroxypropylamino)propan-2-ol
3-trimethoxysilylpropane-1-thiol
N,N,N’,N’-tetramethylethane-1,2-diamine
2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-
CV (2)
CP
γ
188 12
1.046 10
149(2)
159(2) 12
156(4)
154(4)
1115-99-7
130(3)
126(3)
C6 H16 N2
124-09-4
C6 H16 O3 SSi
trioxatrisilinane
54
trimethyl(trimethylsilyloxy)silane
N’-[2-(2-aminoethylamino)ethyl]ethane-1,2diamine
1,2,3,4,5-pentafluoro-6-methylbenzene
1-chloro-2-nitro-4-(trifluoromethyl)benzene
1-nitro-3-(trifluoromethyl)benzene
benzonitrile
121(0)
Molecule
Formula
CAS
CV (1)
isocyanatobenzene
C7 H5 NO
103-71-9
N-methyl-N-(2,4,6-trinitrophenyl)nitramide
C7 H5 N5 O8
2-methyl-1,3,5-trinitrobenzene
CP
γ
108(7)
116(7) 12
1.074 10
479-45-8
238(5)
246 12
1.035 10
C7 H5 N3 O6
118-96-7
210(12)
218(12) 12
1.041 10
2,4-dichloro-1-methylbenzene
C7 H6 Cl2
95-73-8
130(1)
138(1) 12
1.064 10
1,2-dichloro-4-methylbenzene
C7 H6 Cl2
95-75-0
129(3)
138 12
1.064 10
C7 H6 O
100-52-7
103(0)
112(0) 12
1.080 10
dichloromethylbenzene
C7 H6 Cl2
98-87-3
121(2)
129 12
1.069 10
2-hydroxybenzaldehyde
C7 H6 O2
90-02-8
124(2)
132 12
1.067 10
1,4-dibromo-2-methylbenzene
C7 H6 Br2
615-59-8
143(3)
151 12
1.058 10
2,4-difluoro-1-methylbenzene
C7 H6 F2
452-76-6
108(2)
116 12
1.077 10
1-methyl-2,4-dinitrobenzene
C7 H6 N2 O4
121-14-2
167(3)
175 12
1.050 10
2-methyl-1,3-dinitrobenzene
C7 H6 N2 O4
606-20-2
167(3)
175 12
1.050 10
4-methyl-1,2-dinitrobenzene
C7 H6 N2 O4
610-39-9
167(3)
175 12
1.050 10
2-methyl-1,4-dinitrobenzene
C7 H6 N2 O4
619-15-8
167(3)
175 12
1.050 10
1-methyl-3,5-dinitrobenzene
C7 H6 N2 O4
618-85-9
167(3)
175 12
1.050 10
4-hydroxybenzaldehyde
C7 H6 O2
123-08-0
126(3)
135 12
1.066 10
1-chloro-2-methyl-benzene
C7 H7 Cl
95-49-8
113(1)
121(0) 12
1.073 10
1-chloro-4-methylbenzene
C7 H7 Cl
106-43-4
113(1)
121(0) 12
1.073 10
1-fluoro-2-methyl-benzene
C7 H7 F
95-52-3
108(2)
117 12
1.077 10
1-methoxy-2-nitrobenzene
C7 H7 NO3
91-23-6
138(3)
146 12
1.060 10
benzaldehyde
CV (2)
B(T)
B’(T)
55
Molecule
Formula
CAS
CV (1)
1-chloro-3-methylbenzene
C7 H7 Cl
108-41-8
1-fluoro-3-methylbenzene
C7 H7 F
1-fluoro-4-methylbenzene
CP
γ
114(2)
122 12
1.073 10
352-70-5
107(2)
116 12
1.077 10
C7 H7 F
352-32-9
107(2)
116 12
1.077 10
chloromethylbenzene
C7 H7 Cl
100-44-7
102(16)
110(17) 12
1.073 10
1-iodo-4-methylbenzene
C7 H7 I
624-31-7
122(2)
130 12
1.068 10
C7 H7 Br
106-38-7
115(2)
123 12
1.072 10
1-methyl-4-nitrobenzene
C7 H7 NO2
99-99-0
137(6)
146(7) 12
1.063 10
1-methyl-3-nitrobenzene
C7 H7 NO2
99-08-1
137(6)
146(7) 12
1.063 10
1-methyl-2-nitrobenzene
C7 H7 NO2
88-72-2
137(6)
146(7) 12
1.063 10
benzamide
C7 H7 NO
55-21-0
119(0)
128(0) 12
1.070 10
N-phenylformamide
C7 H7 NO
103-70-8
106(2)
115 12
1.078 10
C7 H8
121-46-0
97(2)
106 12
1.085 10
2-methylphenol
C7 H8 O
95-48-7
119(0)
127(0) 12
1.070 10
3-methylphenol
C7 H8 O
108-39-4
116(0)
125(0) 12
1.071 10
4-methylphenol
C7 H8 O
106-44-5
117(0)
125(0) 12
1.071 10
methoxybenzene
C7 H8 O
100-66-3
104(2)
112 12
1.080 10
C7 H8
108-88-3
96(1)
104(1) 12
1.087 10
2-methoxyphenol
C7 H8 O2
90-05-1
123(2)
131 12
1.068 10
phenylmethanol
C7 H8 O
100-51-6
103(0)
112(0) 12
1.081 10
C7 H8
544-25-2
98(2)
106 12
1.085 10
1-bromo-4-methyl-benzene
56
bicyclo[2.2.1]hepta-2,5-diene
toluene
cyclohepta-1,3,5-triene
CV (2)
95(1)
B(T)
B’(T)
-2.821 9
0.0342 9
Molecule
Formula
CAS
CV (1)
methylsulfanylbenzene
C7 H8 S
100-68-5
phenylmethanethiol
C7 H8 S
3-methylbenzenethiol
4-methoxyphenol
CP
γ
116(4)
125(4) 12
1.070 10
100-53-8
132(3)
141 12
1.063 10
C7 H8 S
108-40-7
121(2)
130 12
1.069 10
C7 H8 O2
150-76-5
123(2)
132 12
1.067 10
C7 H8 Cl2 Si
149-74-6
165(3)
174 12
1.052(0.003) 10
2-methylaniline
C7 H9 N
95-53-4
122(0)
130(0) 11
1.068 10
3-methylaniline
C7 H9 N
108-44-1
119(3)
127(3) 11
1.068 10
4-methylaniline
C7 H9 N
106-49-0
118(0)
126(0) 11
1.071 10
N-methylaniline
C7 H9 N
100-61-8
117(2)
125 12
1.071 10
2,4-dimethylpyridine
C7 H9 N
108-47-4
113(2)
121 12
1.074 10
2,6-dimethylpyridine
C7 H9 N
108-48-5
114(0)
122(0) 12
1.073 10
3,4-dimethylpyridine
C7 H9 N
583-58-4
120(2)
129 12
1.069 10
phenylmethanamine
C7 H9 N
100-46-9
118(0)
126(0) 12
1.071 10
3-ethylpyridine
C7 H9 N
536-78-7
118(2)
126 12
1.071 10
cyclohepta-1,3-diene
C7 H10
4054-38-0
109(2)
118 12
1.076 10
bicyclo[2.2.1]hept-2-ene
C7 H10
498-66-8
104(2)
113 12
1.080 10
prop-2-enyl 2-methylprop-2-enoate
C7 H10 O2
96-05-9
136(3)
144 12
1.061 10
2-propylthiophene
C7 H10 S
1551-27-5
130(8)
138(8) 12
1.061 10
cyclohex-3-ene-1-carbaldehyde
C7 H10 O
100-50-5
122(1)
131(0) 12
1.068 10
2,3,5-trimethylthiophene
C7 H10 S
1795-05-7
137(3)
145(3) 12
1.060 10
dichloro-methyl-phenylsilane
CV (2)
57
103(2)
B(T)
B’(T)
-2.228 9
0.0267 9
Molecule
Formula
CAS
CV (1)
hept-1-yne
C7 H12
628-71-7
diethyl propanedioate
C7 H12 O4
1-ethylcyclopent-1-ene
CV (2)
58
CP
γ
143(3)
151 12
1.058 10
105-53-3
173(3)
182 12
1.048 10
C7 H12
2146-38-5
119(2)
127 12
1.070 10
3-ethylcyclopent-1-ene
C7 H12
694-35-9
119(2)
127 12
1.070 10
4-ethylcyclopent-1-ene
C7 H12
3742-38-9
119(2)
127 12
1.070 10
1,2-dimethylcyclopent-1-ene
C7 H12
765-47-9
121(2)
129 12
1.069 10
1,3-dimethylcyclopent-1-ene
C7 H12
62184-82-1
121(2)
129 12
1.069 10
1,4-dimethylcyclopent-1-ene
C7 H12
19550-48-2
121(2)
129 12
1.069 10
1,5-dimethylcyclopent-1-ene
C7 H12
16491-15-9
121(2)
129 12
1.069 10
3,3-dimethylcyclopent-1-ene
C7 H12
58049-91-5
116(2)
125 12
1.072 10
(3R,4R)-3,4-dimethylcyclopent-1-ene
C7 H12
56039-55-5
121(2)
129 12
1.069 10
(3R,4S)-3,4-dimethylcyclopent-1-ene
C7 H12
53225-40-4
121(2)
129 12
1.069 10
(3R,5S)-3,5-dimethylcyclopent-1-ene
C7 H12
30213-29-7
121(2)
129 12
1.069 10
(3R,5R)-3,5-dimethylcyclopent-1-ene
C7 H12
61394-27-2
121(2)
129 12
1.069 10
4,4-dimethylcyclopent-1-ene
C7 H12
19037-72-0
116(2)
125 12
1.072 10
hept-2-yne
C7 H12
1119-65-9
138(3)
147 12
1.060 10
hept-3-yne
C7 H12
2586-89-2
138(3)
147 12
1.060 10
3-methylhex-1-yne
C7 H12
40276-93-5
144(3)
153 12
1.058 10
4-methylhex-1-yne
C7 H12
52713-81-2
144(3)
153 12
1.058 10
5-methylhex-1-yne
C7 H12
2203-80-7
144(3)
153 12
1.058 10
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
4-methylhex-2-yne
C7 H12
20198-49-6
5-methylhex-2-yne
C7 H12
3-ethylpent-1-yne
CV (2)
59
CP
γ
B(T)
B’(T)
138(3)
146 12
1.060 10
53566-37-3
138(3)
146 12
1.060 10
C7 H12
21020-26-8
144(3)
153 12
1.058 10
3,3-dimethylpent-1-yne
C7 H12
918-82-1
144(3)
152 12
1.058 10
3,4-dimethylpent-1-yne
C7 H12
61064-08-2
144(3)
152 12
1.058 10
4,4-dimethylpent-1-yne
C7 H12
13361-63-2
144(3)
152 12
1.058 10
4,4-dimethylpent-2-yne
C7 H12
999-78-0
138(3)
146 12
1.060 10
cycloheptene
C7 H12
628-92-2
116(0)
124(0) 12
1.072 10
2-methylhex-3-yne
C7 H12
36566-80-0
138(3)
146 12
1.060 10
bicyclo[2.2.1]heptane
C7 H12
279-23-2
109(13)
118(14) 12
1.083 10
-2.722 9
0.0309 9
2-hydroxypropyl 2-methylprop-2-enoate
C7 H12 O3
923-26-2
181(4)
189 12
1.046 10
2-methylpropyl prop-2-enoate
C7 H12 O2
106-63-8
171(3)
179 12
1.049 10
-4.884 9
0.0705 9
propyl 2-methylprop-2-enoate
C7 H12 O2
2210-28-8
151(3)
160 12
1.055 10
ethenyl 2,2-dimethylpropanoate
C7 H12 O2
3377-92-2
157(3)
155(3)
165 12
1.053 10
-3.861 9
0.0538 9
2,4-dimethylpentan-3-one
C7 H14 O
565-80-0
141(3)
138(3)
150 12
1.059 10
-5.182 9
0.0777 9
heptan-2-one
C7 H14 O
110-43-0
165(3)
173(3) 12
1.050 10
heptan-3-one
C7 H14 O
106-35-4
162(6)
171(6) 12
1.053 10
(1R,3S)-3-methylcyclohexan-1-ol
C7 H14 O
5454-79-5
142(3)
150 12
1.059 10
(1S,3R)-3-methylcyclohexan-1-ol
C7 H14 O
7443-55-2
142(3)
150 12
1.059 10
pentyl acetate
C7 H14 O2
628-63-7
167(0)
176(0) 12
1.050 10
109(14)
168(4)
Molecule
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
hept-1-ene
C7 H14
592-76-7
131(18)
131(20)
140(20) 12
1.070 10
-2.641 9
0.0283 9
cycloheptane
C7 H14
291-64-5
124(0)
132(0) 12
1.067 10
methyl hexanoate
C7 H14 O2
106-70-7
174(3)
182 12
1.048 10
heptan-4-one
C7 H14 O
123-19-3
162(6)
171(6) 12
1.053 10
C7 H14
108-87-2
127(1)
136(0) 12
1.065 10
-2.111 9
0.0205 9
heptanoic acid
C7 H14 O2
111-14-8
176(4)
184 12
1.047 10
3-methyl-1-butyl acetate
C7 H14 O2
123-92-2
165(0)
162(0)
174(0) 12
1.050 10
-5.949 9
0.0899 9
ethylcyclopentane
C7 H14
1640-89-7
125(0)
124(0)
134(0) 12
1.066 10
-2.642 9
0.0310 9
1,1-dimethylcyclopentane
C7 H14
1638-26-2
129(4)
127(5)
137(4) 12
1.063 10
-2.446 9
0.0304 9
(1R,2S)-1,2-dimethylcyclopentane
C7 H14
1192-18-3
129(4)
128(5)
138(4) 12
1.063 10
-2.824 9
0.0362 9
(1R,2R)-1,2-dimethylcyclopentane
C7 H14
822-50-4
130(4)
128(5)
138(4) 12
1.063 10
-2.605 9
0.0326 9
(1R,3S)-1,3-dimethylcyclopentane
C7 H14
2532-58-3
130(4)
129(5)
138(4) 12
1.063 10
-2.536 9
0.0310 9
(1R,3R)-1,3-dimethylcyclopentane
C7 H14
1759-58-6
130(4)
128(5)
138(4) 12
1.063 10
-2.601 9
0.0325 9
(2Z)-hept-2-ene
C7 H14
6443-92-1
139(0)
138(0)
147(0) 12
1.060 10
-2.745 9
0.0305 9
(2E)-hept-2-ene
C7 H14
14686-13-6
149(5)
147(5)
157(5) 12
1.055(0.002) 10
-2.427 9
0.0249 9
(3Z)-hept-3-ene
C7 H14
7642-10-6
137(1)
136(1)
146(1) 12
1.061 10
-2.778 9
0.0306 9
(3E)-hept-3-ene
C7 H14
14686-14-7
147(5)
146(5)
155(5) 12
1.056(0.002) 10
-2.608 9
0.0269 9
2-methylhex-1-ene
C7 H14
6094-02-6
149(0)
148(0)
158(0) 12
1.056 10
-2.573 9
0.0277 9
3-methylhex-1-ene
C7 H14
3404-61-3
146(0)
145(0)
154(0) 12
1.057 10
-2.311 9
0.0237 9
4-methylhex-1-ene
C7 H14
3769-23-1
144(1)
144(2)
153(2) 12
1.058 10
-2.391 9
0.0240 9
methylcyclohexane
126(1)
60
Molecule
61
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
5-methylhex-1-ene
C7 H14
3524-73-0
146(1)
146(1)
155(1) 12
1.057 10
-2.306 9
0.0229 9
2-methylhex-2-ene
C7 H14
2738-19-4
144(3)
152 12
1.058 10
(2Z)-3-methylhex-2-ene
C7 H14
10574-36-4
144(3)
152 12
1.058 10
(2E)-3-methylhex-2-ene
C7 H14
20710-38-7
144(3)
152 12
1.058 10
(2Z)-4-methylhex-2-ene
C7 H14
3683-19-0
143(3)
151 12
1.058 10
(2E)-4-methylhex-2-ene
C7 H14
3683-22-5
143(3)
151 12
1.058 10
(2Z)-5-methylhex-2-ene
C7 H14
13151-17-2
143(3)
151 12
1.058 10
(2E)-5-methylhex-2-ene
C7 H14
7385-82-2
143(3)
151 12
1.058 10
(3Z)-2-methylhex-3-ene
C7 H14
15840-60-5
143(3)
151 12
1.058 10
(3E)-2-methylhex-3-ene
C7 H14
692-24-0
143(3)
151 12
1.058 10
(3Z)-3-methylhex-3-ene
C7 H14
4914-89-0
144(3)
152 12
1.058 10
(3E)-3-methylhex-3-ene
C7 H14
3899-36-3
144(3)
152 12
1.058 10
2-ethylpent-1-ene
C7 H14
3404-71-5
148(3)
147(3)
156 12
1.056 10
-2.734 9
0.0300 9
3-ethylpent-1-ene
C7 H14
4038-04-4
145(3)
145(3)
154 12
1.057 10
-2.317 9
0.0239 9
2,3-dimethylpent-1-ene
C7 H14
3404-72-6
147(3)
155 12
1.056 10
2,4-dimethylpent-1-ene
C7 H14
2213-32-3
147(3)
155 12
1.056 10
3,3-dimethylpent-1-ene
C7 H14
3404-73-7
147(3)
155 12
1.057 10
3,4-dimethylpent-1-ene
C7 H14
7385-78-6
147(3)
155 12
1.057 10
3-ethylpent-2-ene
C7 H14
816-79-5
144(3)
152 12
1.058 10
4,4-dimethylpent-1-ene
C7 H14
762-62-9
147(3)
155 12
1.057 10
Molecule
Formula
CAS
CV (1)
2,3-dimethylpent-2-ene
C7 H14
10574-37-5
2,4-dimethylpent-2-ene
C7 H14
(2Z)-3,4-dimethylpent-2-ene
CV (2)
62
CP
γ
B(T)
B’(T)
144(3)
152 12
1.058 10
625-65-0
143(3)
152 12
1.058 10
C7 H14
4914-91-4
143(3)
152 12
1.058 10
(2Z)-4,4-dimethylpent-2-ene
C7 H14
762-63-0
143(3)
151 12
1.058 10
(2E)-4,4-dimethylpent-2-ene
C7 H14
690-08-4
143(3)
151 12
1.058 10
2-methyl-3-methylidenepentane
C7 H14
7357-93-9
147(3)
155 12
1.056 10
2,3,3-trimethylbut-1-ene
C7 H14
594-56-9
150(3)
159 12
1.055 10
-2.133 9
0.0232 9
(2E)-3,4-dimethylpent-2-ene
C7 H14
4914-92-5
147(5)
155(5) 12
1.056(0.002) 10
heptanal
C7 H14 O
111-71-7
165(4)
173(4) 12
1.049 10
hexyl formate
C7 H14 O2
629-33-4
170(1)
178(1) 12
1.049 10
5-methylhexan-2-one
C7 H14 O
110-12-3
159(3)
168 12
1.052 10
1-methylcyclohexan-1-ol
C7 H14 O
590-67-0
143(1)
152(1) 12
1.058 10
2-methylcyclohexan-1-ol
C7 H14 O
583-59-5
141(1)
149(1) 12
1.059 10
(1R,2R)-2-methylcyclohexan-1-ol
C7 H14 O
7443-52-9
142(3)
150 12
1.059 10
cis-4-methylcyclohexan-1-ol
C7 H14 O
7731-28-4
142(3)
150 12
1.059 10
trans-4-methylcyclohexan-1-ol
C7 H14 O
7731-29-5
142(3)
150 12
1.059 10
3-methylhexanal
C7 H14 O
19269-28-4
163(3)
160(3)
171 12
1.051 10
-5.449 9
0.0814 9
propyl 2-methylpropanoate
C7 H14 O2
644-49-5
164(3)
161(3)
172 12
1.051 10
-5.482 9
0.0819 9
1-bromoheptane
C7 H15 Br
629-04-9
170(1)
178(1) 12
1.049 10
1-fluoroheptane
C7 H15 F
661-11-0
166(3)
174 12
1.050 10
150(3)
Molecule
Formula
CAS
CV (1)
N-methylcyclohexylamine
C7 H15 N
100-60-7
(2R)-heptan-2-ol
C7 H16 O
(3R)-heptan-3-ol
CP
γ
B(T)
B’(T)
144(3)
153 12
1.058 10
6033-24-5
171(1)
179(1) 12
1.049 10
C7 H16 O
589-82-2
172(2)
180(2) 12
1.049 10
C7 H16
142-82-5
156(1)
165(1) 12
1.053 10
-3.087 9
0.0370 9
heptan-1-ol
C7 H16 O
111-70-6
170(3)
178(3) 12
1.048 10
3-ethylpentan-3-ol
C7 H16 O
597-49-9
170(3)
179 12
1.049 10
2,4-dimethylpentan-3-ol
C7 H16 O
600-36-2
170(3)
178 12
1.049 10
heptane-1-thiol
C7 H16 S
1639-09-4
181(3)
189(4) 12
1.045 10
3-methylhexane
C7 H16
589-34-4
156(2)
155(2)
164(2) 12
1.053 10
-2.611 9
0.0272 9
3,3-dimethylpentane
C7 H16
562-49-2
157(1)
156(1)
165(1) 12
1.053 10
-2.596 9
0.0277 9
2-methylhexane
C7 H16
591-76-4
156(1)
155(1)
164(1) 12
1.053 10
-2.538 9
0.0262 9
2,2-dimethylpentane
C7 H16
590-35-2
158(1)
157(1)
166(1) 12
1.052 10
-2.363 9
0.0246 9
2,2,3-trimethylbutane
C7 H16
464-06-2
154(1)
154(1)
163(1) 12
1.054 10
-2.453 9
0.0254 9
2,3-dimethylpentane
C7 H16
565-59-3
152(1)
151(1)
160(1) 12
1.055 10
-2.498 9
0.0248 9
2,4-dimethylpentane
C7 H16
108-08-7
162(1)
161(1)
170(1) 12
1.051 10
-2.267 9
0.0219 9
(3S)-3-methylhexane
C7 H16
6131-24-4
164(3)
173 12
1.051(0.002) 10
2-methylhexan-1-ol
C7 H16 O
624-22-6
170(0)
164(0)
179(0) 12
1.049 10
-9.623 9
0.1595 9
5-methylhexan-1-ol
C7 H16 O
627-98-5
169(3)
162(4)
177 12
1.049 10
-7.326 9
0.1819 9
2-(pentyloxy)ethanol
C7 H16 O2
6196-58-3
179(2)
188(2) 12
1.047 10
1-[(2-methylpropan-2-yl)oxy]propan-2-ol
C7 H16 O2
57018-52-7
175(4)
183 12
1.048 10
heptane
CV (2)
155(1)
63
Molecule
Formula
CAS
CV (1)
1-butoxypropan-2-ol
C7 H16 O2
29387-86-8
2-[2-(2-methoxyethoxy)ethoxy]ethanol
C7 H16 O4
heptan-1-amine
CP
γ
170(17)
179(18) 12
1.053 10
112-35-6
202(0)
211(0) 12
1.041 10
C7 H17 N
111-68-2
177(4)
186 12
1.047 10
C8 H4 Cl2 O2
99-63-8
153(0)
161(0) 12
1.054 10
C8 H4 O3
85-44-9
99(0)
107(0) 12
1.084 10
ethynylbenzene
C8 H6
536-74-3
107(2)
115 12
1.078 10
1-benzothiophene
C8 H6 S
95-15-8
134(13)
143(14) 12
1.066 10
2-formylbenzoic acid
C8 H6 O3
119-67-5
126(3)
134 12
1.066 10
terephthalaldehyde
C8 H6 O2
623-27-8
134(3)
143 12
1.062 10
2-phenylacetonitrile
C8 H7 N
140-29-4
119(2)
128 12
1.070 10
4-methylbenzonitrile
C8 H7 N
104-85-8
152(3)
161 12
1.055 10
indole
C8 H7 N
120-72-9
112(2)
120(2) 12
1.074 10
1-phenylethanone
C8 H8 O
98-86-2
104(1)
113(1) 12
1.080 10
methyl benzoate
C8 H8 O2
93-58-3
116(2)
124 12
1.072 10
methyl 2-hydroxybenzoate
C8 H8 O3
119-36-8
136(3)
144 12
1.061 10
ethenylbenzene
C8 H8
100-42-5
117(4)
125(4) 12
1.069 10
cyclooctatetraene
C8 H8
629-20-9
115(1)
123(0) 12
1.073 10
benzyl formate
C8 H8 O2
104-57-4
126(3)
135 12
1.066 10
1-(4-hydroxyphenyl)ethanone
C8 H8 O2
99-93-4
151(3)
160 12
1.055 10
4-ethenylphenol
C8 H8 O
2628-17-3
134(3)
143 12
1.062 10
benzene-1,3-dicarbonyl chloride
2-benzofuran-1,3-dione
CV (2)
B(T)
B’(T)
64
Molecule
Formula
CAS
CV (1)
1,3-dihydro-2-benzofuran
C8 H8 O
496-14-0
2-methylbenzaldehyde
C8 H8 O
4-methylbenzaldehyde
65
CP
γ
113(0)
121(0) 12
1.074 10
529-20-4
122(0)
131(0) 12
1.068 10
C8 H8 O
104-87-0
122(0)
130(0) 12
1.068 10
3-methylbenzaldehyde
C8 H8 O
620-23-5
127(3)
135 12
1.066 10
4-hydroxy-3-methoxybenzaldehyde
C8 H8 O3
121-33-5
155(3)
163 12
1.054 10
N-(4-hydroxyphenyl)acetamide
C8 H9 NO2
103-90-2
147(3)
155 12
1.057 10
1-chloro-2,3-dimethylbenzene
C8 H9 Cl
608-23-1
138(5)
146(5) 12
1.062 10
4-chloro-1,2-dimethylbenzene
C8 H9 Cl
615-60-1
138(5)
146(5) 12
1.062 10
2,4-dimethylphenol
C8 H10 O
105-67-9
148(0)
156(0) 12
1.056 10
2,5-dimethylphenol
C8 H10 O
95-87-4
149(0)
157(0) 12
1.056 10
2,6-dimethylphenol
C8 H10 O
576-26-1
148(0)
156(0) 12
1.056 10
3,4-dimethylphenol
C8 H10 O
95-65-8
155(0)
164(0) 12
1.054 10
3,5-dimethylphenol
C8 H10 O
108-68-9
144(0)
153(0) 12
1.058 10
C8 H10 N4 O2
58-08-2
194(4)
202 12
1.043 10
ethylbenzene
C8 H10
100-41-4
119(0)
127(0) 12
1.070 10
1,2-dimethylbenzene
C8 H10
95-47-6
124(0)
132(0) 12
1.067 10
1,3-dimethylbenzene
C8 H10
108-38-3
117(2)
126 12
1.071 10
1,4-dimethylbenzene
C8 H10
106-42-3
117(1)
126(0) 12
1.071 10
1-phenylethanol
C8 H10 O
13323-81-4
136(3)
145(4) 12
1.062 10
2-ethylphenol
C8 H10 O
90-00-6
141(3)
150(3) 12
1.060 10
1,3,7-trimethylpurine-2,6-dione
CV (2)
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
ethoxybenzene
C8 H10 O
103-73-1
2-phenylethanol
C8 H10 O
2-prop-2-enoyloxyethyl prop-2-enoate
66
CP
γ
124(2)
132 12
1.067 10
60-12-8
133(3)
141 12
1.063 10
C8 H10 O4
2274-11-5
208(4)
217 12
1.040 10
4-ethylphenol
C8 H10 O
123-07-9
144(4)
152(4) 12
1.057 10
3-ethylphenol
C8 H10 O
620-17-7
144(4)
152(4) 12
1.057 10
2,3-dimethylphenol
C8 H10 O
526-75-0
153(4)
161(5) 12
1.054(0.002) 10
2,4-dimethylaniline
C8 H11 N
95-68-1
145(2)
153(2) 12
1.058 10
2,6-dimethylaniline
C8 H11 N
87-62-7
148(3)
156 12
1.056 10
N,N-dimethylaniline
C8 H11 N
121-69-7
129(3)
138 12
1.064 10
3,5-dimethylaniline
C8 H11 N
108-69-0
140(3)
148 12
1.059 10
N-ethylaniline
C8 H11 N
103-69-5
139(3)
147 12
1.060 10
2,4,6-trimethylpyridine
C8 H11 N
108-75-8
135(3)
143 12
1.062 10
N-methyl-1-phenylmethanamine
C8 H11 N
103-67-3
119(2)
127 12
1.070 10
2-ethylaniline
C8 H11 N
578-54-1
148(3)
157 12
1.056 10
C8 H11 NO
156-43-4
151(3)
159 12
1.055 10
(1Z,5Z)-cycloocta-1,5-diene
C8 H12
111-78-4
131(1)
139(1) 12
1.064 10
4-ethenylcyclohex-1-ene
C8 H12
100-40-3
129(3)
137 12
1.064 10
C8 H12 O4
141-05-9
216(4)
224 12
1.038 10
1,6-diisocyanatohexane
C8 H12 N2 O2
822-06-0
194(4)
203 12
1.043 10
1-propylcyclopent-1-ene
C8 H14
3074-61-1
142(3)
150 12
1.059 10
4-ethoxyaniline
diethyl (Z)-but-2-enedioate
CV (2)
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
1,2,3-trimethylcyclopent-1-ene
C8 H14
473-91-6
1,5,5-trimethylcyclopent-1-ene
C8 H14
oct-1-yne
67
CP
γ
142(3)
150 12
1.059 10
62184-83-2
142(3)
150 12
1.059 10
C8 H14
629-05-0
167(3)
176 12
1.050 10
oct-2-yne
C8 H14
2809-67-8
161(3)
170 12
1.052 10
oct-3-yne
C8 H14
15232-76-5
161(3)
170 12
1.052 10
oct-4-yne
C8 H14
1942-45-6
161(3)
170 12
1.052 10
3-ethyl-3-methylpent-1-yne
C8 H14
919-12-0
161(3)
170 12
1.052 10
cyclooctene
C8 H14
931-88-4
134(0)
142(0) 12
1.062 10
(2,6-dimethyl-1,3-dioxan-4-yl) acetate
C8 H14 O4
828-00-2
206(19)
215(20) 12
1.043 10
diethyl butanedioate
C8 H14 O4
123-25-1
210(4)
218 12
1.040 10
2,5-dimethylhexa-1,5-diene
C8 H14
627-58-7
163(3)
171 12
1.051 10
2,5-dimethylhexa-2,4-diene
C8 H14
764-13-6
166(3)
174 12
1.050 10
(E)-2-ethylhex-2-enal
C8 H14 O
645-62-5
175(4)
184 12
1.047 10
2-methylpropyl 2-methylprop-2-enoate
C8 H14 O2
97-86-9
188(4)
196 12
1.044 10
octan-2-one
C8 H16 O
111-13-7
188(3)
196(3) 12
1.044 10
octanoic acid
C8 H16 O2
124-07-2
198(4)
206 12
1.042 10
4-methylpentan-2-yl acetate
C8 H16 O2
108-84-9
190(4)
198 12
1.044 10
C8 H16
292-64-8
138(0)
146(0) 12
1.060 10
2-methylpropyl 2-methylpropanoate
C8 H16 O2
97-85-8
182(1)
191(1) 12
1.046 10
2-(2-ethoxyethoxy)ethyl acetate
C8 H16 O4
112-15-2
212(4)
221 12
1.039 10
cyclooctane
CV (2)
162(3)
B(T)
B’(T)
-2.704 9
0.0298 9
Molecule
68
Formula
CAS
CV (1)
CV (2)
CP
γ
B(T)
B’(T)
propylcyclopentane
C8 H16
2040-96-2
146(4)
145(4)
155(4) 12
1.058 10
-4.147 9
0.0542 9
1-ethyl-1-methylcyclopentane
C8 H16
16747-50-5
148(3)
146(3)
156 12
1.056 10
-3.348 9
0.0572 9
(1S,2R)-1-ethyl-2-methylcyclopentane
C8 H16
930-89-2
151(3)
160 12
1.055 10
(1R,2R)-1-ethyl-2-methylcyclopentane
C8 H16
930-90-5
151(3)
160 12
1.055 10
(1S,3R)-1-ethyl-3-methylcyclopentane
C8 H16
2613-66-3
151(3)
160 12
1.055 10
(1S,3S)-1-ethyl-3-methylcyclopentane
C8 H16
2613-65-2
151(3)
160 12
1.055 10
1,1,2-trimethylcyclopentane
C8 H16
4259-00-1
148(5)
147(5)
156(5) 12
1.055 10
-2.852 9
0.0313 9
1,1,3-trimethylcyclopentane
C8 H16
4516-69-2
148(5)
147(5)
156(5) 12
1.055 10
-2.695 9
0.0292 9
(1R,2R,3S)-1,2,3-trimethylcyclopentane
C8 H16
2613-69-6
154(3)
162 12
1.054 10
(1R,3R)-1,2,3-trimethylcyclopentane
C8 H16
15890-40-1
151(4)
159(4) 12
1.054 10
-2.565 9
0.0247 9
(1R,2S,3S)-1,2,3-trimethylcyclopentane
C8 H16
19374-46-0
154(3)
162 12
1.054 10
(1R,2S,4R)-1,2,4-trimethylcyclopentane
C8 H16
2613-72-1
154(3)
162 12
1.054 10
(1S,2R)-1,2,4-trimethylcyclopentane
C8 H16
4850-28-6
151(4)
159(4) 12
1.054 10
-2.558 9
0.0246 9
(1S,2S)-1,2,4-trimethylcyclopentane
C8 H16
16883-48-0
154(3)
162 12
1.054 10
1-ethyl-3-methylcyclopentane
C8 H16
3726-47-4
154(3)
162 12
1.054 10
ethylcyclohexane
C8 H16
1678-91-7
153(3)
161(4) 12
1.053 10
1,1-dimethylcyclohexane
C8 H16
590-66-9
148(3)
156(3) 12
1.055 10
-3.006 9
0.0321 9
(1R,2S)-1,2-dimethylcyclohexane
C8 H16
2207-01-4
146(4)
154(4) 12
1.058 10
(1S,2S)-1,2-dimethylcyclohexane
C8 H16
6876-23-9
149(2)
148(3)
157(2) 12
1.056 10
-2.528 9
0.0227 9
(1R,3S)-1,3-dimethylcyclohexane
C8 H16
638-04-0
147(3)
147(3)
156(3) 12
1.057 10
-2.484 9
0.0179 9
150(4)
150(4)
147(3)
Molecule
Formula
CAS
CV (1)
(1S,3S)-1,3-dimethylcyclohexane
C8 H16
2207-03-6
(1S,4S)-1,4-dimethylcyclohexane
C8 H16
(1R,4R)-1,4-dimethylcyclohexane
CV (2)
CP
γ
69
B(T)
B’(T)
147(3)
155(3) 12
1.057 10
624-29-3
147(2)
156(3) 12
1.057 10
C8 H16
2207-04-7
148(2)
147(3)
156(2) 12
1.057 10
-2.437 9
0.0215 9
oct-1-ene
C8 H16
111-66-0
172(4)
171(5)
180(5) 12
1.047 10
-3.925 9
0.0455 9
(2Z)-oct-2-ene
C8 H16
7642-04-8
165(2)
163(3)
173(2) 12
1.050 10
-3.773 9
0.0441 9
(2E)-oct-2-ene
C8 H16
13389-42-9
171(5)
170(5)
179(5) 12
1.048(0.002) 10
-3.601 9
0.0384 9
(3Z)-oct-3-ene
C8 H16
14850-22-7
164(3)
162(4)
172(4) 12
1.050 10
-3.720 9
0.0433 9
(3E)-oct-3-ene
C8 H16
14919-01-8
166(1)
165(1)
175(1) 12
1.050 10
-3.550 9
0.0385 9
(4Z)-oct-4-ene
C8 H16
7642-15-1
164(3)
162(4)
172(4) 12
1.050 10
-3.697 9
0.0429 9
(4E)-oct-4-ene
C8 H16
14850-23-8
170(6)
169(6)
178(6) 12
1.048(0.002) 10
-3.501 9
0.0398 9
2-methylhept-1-ene
C8 H16
15870-10-7
171(1)
170(1)
180(1) 12
1.049 10
-3.647 9
0.0423 9
3-methylhept-1-ene
C8 H16
4810-09-7
170(3)
178 12
1.049 10
(4R)-4-methylhept-1-ene
C8 H16
13151-05-8
170(1)
178(0) 12
1.049 10
-3.282 9
0.0357 9
5-methylhept-1-ene
C8 H16
13151-04-7
170(3)
178 12
1.049 10
6-methylhept-1-ene
C8 H16
5026-76-6
169(1)
178(1) 12
1.049 10
-3.287 9
0.0357 9
2-methylhept-2-ene
C8 H16
627-97-4
166(3)
175 12
1.050 10
(2Z)-3-methylhept-2-ene
C8 H16
22768-19-0
166(3)
175 12
1.050 10
(2E)-3-methylhept-2-ene
C8 H16
22768-20-3
166(3)
175 12
1.050 10
(2Z)-4-methylhept-2-ene
C8 H16
66225-16-9
166(3)
174 12
1.050 10
(2E)-4-methylhept-2-ene
C8 H16
66225-17-0
166(3)
174 12
1.050 10
168(1)
168(1)
Molecule
Formula
CAS
CV (1)
(2Z)-5-methylhept-2-ene
C8 H16
24608-84-2
(2E)-5-methylhept-2-ene
C8 H16
(2Z)-6-methylhept-2-ene
CV (2)
70
CP
γ
166(3)
174 12
1.050 10
24608-85-3
166(3)
174 12
1.050 10
C8 H16
66225-18-1
166(3)
174 12
1.050 10
(2E)-6-methylhept-2-ene
C8 H16
51065-65-7
166(3)
174 12
1.050 10
6-methylhept-3-ene
C8 H16
3404-57-7
166(3)
174 12
1.050 10
(3E)-2-methylhept-3-ene
C8 H16
20488-34-0
166(3)
174 12
1.050 10
(3Z)-2-methylhept-3-ene
C8 H16
692-96-6
166(3)
174 12
1.050 10
(3Z)-3-methylhept-3-ene
C8 H16
22768-17-8
166(3)
175 12
1.050 10
(3E)-3-methylhept-3-ene
C8 H16
22768-18-9
170(5)
178(5) 12
1.049(0.001) 10
(3Z)-4-methylhept-3-ene
C8 H16
14255-24-4
166(3)
175 12
1.050 10
(3E)-4-methylhept-3-ene
C8 H16
13714-85-7
170(5)
178(5) 12
1.049(0.001) 10
(3Z)-5-methylhept-3-ene
C8 H16
50422-80-5
166(3)
174 12
1.050 10
(3E)-5-methylhept-3-ene
C8 H16
53510-18-2
166(0)
175(0) 12
1.050 10
(3Z)-6-methylhept-3-ene
C8 H16
66225-19-2
166(3)
174 12
1.050 10
(3E)-6-methylhept-3-ene
C8 H16
66225-20-5
166(3)
174 12
1.050 10
3-methylideneheptane
C8 H16
1632-16-2
169(3)
168(4)
177 12
3-ethylhex-1-ene
C8 H16
3404-58-8
169(1)
168(1)
4-ethylhex-1-ene
C8 H16
16746-85-3
170(3)
2,3-dimethylhex-1-ene
C8 H16
16746-86-4
170(3)
2,4-dimethylhex-1-ene
C8 H16
16746-87-5
170(3)
169(4)
B(T)
B’(T)
1.049 10
-3.707 9
0.0431 9
177(1) 12
1.049 10
-3.221 9
0.0356 9
178 12
1.049 10
178 12
1.049 10
-3.263 9
0.0362 9
178 12
1.049 10
Molecule
Formula
CAS
CV (1)
2,5-dimethylhex-1-ene
C8 H16
6975-92-4
3,3-dimethylhex-1-ene
C8 H16
3,4-dimethylhex-1-ene
CV (2)
71
CP
γ
170(3)
178 12
1.049 10
3404-77-1
170(3)
178 12
1.049 10
C8 H16
16745-94-1
170(3)
178 12
1.049 10
3,5-dimethyl-1-hexene
C8 H16
7423-69-0
170(3)
178 12
1.049 10
4,4-dimethylhex-1-ene
C8 H16
1647-08-1
170(3)
178 12
1.049 10
4,5-dimethylhex-1-ene
C8 H16
16106-59-5
170(3)
178 12
1.049 10
5,5-dimethylhex-1-ene
C8 H16
7116-86-1
170(3)
178 12
1.049 10
(2Z)-3-ethylhex-2-ene
C8 H16
36880-72-5
166(3)
175 12
1.050 10
(2E)-3-ethylhex-2-ene
C8 H16
66225-15-8
166(3)
175 12
1.050 10
(2Z)-4-ethylhex-2-ene
C8 H16
54616-49-8
166(3)
174 12
1.050 10
(2E)-4-ethylhex-2-ene
C8 H16
19781-63-6
166(3)
174 12
1.050 10
2,3-dimethylhex-2-ene
C8 H16
7145-20-2
166(3)
175 12
1.050 10
2,4-dimethylhex-2-ene
C8 H16
14255-23-3
166(3)
175 12
1.050 10
2,5-dimethylhex-2-ene
C8 H16
3404-78-2
166(3)
175 12
1.050 10
(2Z)-3,4-dimethylhex-2-ene
C8 H16
19550-81-3
166(3)
175 12
1.050 10
(2E)-3,4-dimethylhex-2-ene
C8 H16
19550-82-4
166(3)
175 12
1.050 10
(2Z)-3,5-dimethylhex-2-ene
C8 H16
66225-31-8
166(3)
175 12
1.050 10
(2E)-3,5-dimethylhex-2-ene
C8 H16
66225-12-5
166(3)
175 12
1.050 10
(2E)-4,4-dimethylhex-2-ene
C8 H16
19550-83-5
166(3)
174 12
1.050 10
(2Z)-4,5-dimethylhex-2-ene
C8 H16
65036-71-7
166(3)
174 12
1.050 10
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
(2E)-4,5-dimethylhex-2-ene
C8 H16
66225-14-7
(2Z)-5,5-dimethylhex-2-ene
C8 H16
(2E)-5,5-dimethylhex-2-ene
CV (2)
72
CP
γ
166(0)
174(0) 12
1.050 10
39761-61-0
166(3)
174 12
1.050 10
C8 H16
39782-43-9
166(3)
174 12
1.050 10
3-ethyl-3-hexene
C8 H16
16789-51-8
166(3)
175 12
1.050 10
(3Z)-2,2-dimethylhex-3-ene
C8 H16
690-92-6
166(3)
174 12
1.050 10
(3E)-2,2-dimethylhex-3-ene
C8 H16
690-93-7
166(3)
174 12
1.050 10
(3Z)-2,3-dimethylhex-3-ene
C8 H16
59643-75-3
166(3)
175 12
1.050 10
(3E)-2,3-dimethylhex-3-ene
C8 H16
66225-30-7
166(3)
175 12
1.050 10
(3E)-2,4-dimethylhex-3-ene
C8 H16
61847-78-7
166(3)
175 12
1.050 10
(3Z)-2,5-dimethylhex-3-ene
C8 H16
10557-44-5
166(3)
174 12
1.050 10
(3E)-2,5-dimethylhex-3-ene
C8 H16
692-70-6
166(3)
174 12
1.050 10
(3Z)-3,4-dimethylhex-3-ene
C8 H16
19550-87-9
166(3)
175 12
1.050 10
(3E)-3,4-dimethylhex-3-ene
C8 H16
19550-88-0
166(3)
175 12
1.050 10
4-methyleneheptane
C8 H16
15918-08-8
170(3)
179 12
1.049 10
2-methyl-3-methylenehexane
C8 H16
16746-02-4
170(3)
178 12
1.049 10
3-methyl-4-methylidenehexane
C8 H16
3404-67-9
170(3)
178 12
1.049 10
2-methyl-4-methylidenehexane
C8 H16
3404-80-6
170(3)
178 12
1.049 10
3-ethyl-2-methylpent-1-ene
C8 H16
19780-66-6
170(3)
178 12
1.049 10
3-ethyl-3-methylpent-1-ene
C8 H16
6196-60-7
170(3)
178 12
1.049 10
3-ethyl-4-methylpent-1-ene
C8 H16
61847-80-1
170(3)
178 12
1.049 10
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
2,3,3-trimethylpent-1-ene
C8 H16
560-23-6
2,3,4-trimethylpent-1-ene
C8 H16
2,4,4-trimethylpent-1-ene
73
CP
γ
170(3)
178 12
1.049 10
565-76-4
170(3)
178 12
1.049 10
C8 H16
107-39-1
169(4)
177(4) 12
1.049(0.001) 10
3,3,4-trimethylpent-1-ene
C8 H16
560-22-5
170(3)
178 12
1.049 10
3,4,4-trimethylpent-1-ene
C8 H16
564-03-4
170(3)
178 12
1.049 10
3-ethyl-2-methylpent-2-ene
C8 H16
19780-67-7
166(3)
175 12
1.050 10
(2Z)-3-ethyl-4-methylpent-2-ene
C8 H16
42067-48-1
166(3)
175 12
1.050 10
(2E)-3-ethyl-4-methylpent-2-ene
C8 H16
42067-49-2
166(3)
175 12
1.050 10
2,3,4-trimethylpent-2-ene
C8 H16
565-77-5
166(3)
175 12
1.050 10
2,4,4-trimethylpent-2-ene
C8 H16
107-40-4
171(3)
180 12
1.049 10
(2Z)-3,4,4-trimethylpent-2-ene
C8 H16
39761-64-3
166(3)
174 12
1.050 10
(2E)-3,4,4-trimethylpent-2-ene
C8 H16
39761-57-4
166(3)
174 12
1.050 10
2,4-dimethyl-3-methylidenepentane
C8 H16
111823-35-9
170(3)
178 12
1.049 10
2-ethyl-3,3-dimethylbut-1-ene
C8 H16
18231-53-3
170(3)
178 12
1.049 10
(3Z)-2,4-dimethylhex-3-ene
C8 H16
37549-89-6
166(3)
175 12
1.050 10
2-butoxyethyl acetate
C8 H16 O3
112-07-2
202(4)
210 12
1.041 10
2-ethylhexanal
C8 H16 O
123-05-7
175(0)
183(0) 12
1.048 10
heptyl formate
C8 H16 O2
112-23-2
192(1)
201(1) 12
1.043 10
hexyl acetate
C8 H16 O2
142-92-7
190(0)
198(0) 12
1.044 10
C8 H16
3875-51-2
151(5)
159(6) 12
1.054 10
propan-2-ylcyclopentane
CV (2)
168(4)
170(4)
148(6)
B(T)
B’(T)
-3.189 9
0.0361 9
-3.123 9
0.0378 9
-4.036 9
0.0563 9
Molecule
Formula
CAS
CV (1)
octanal
C8 H16 O
124-13-0
octan-3-one
C8 H16 O
octan-4-one
CV (2)
74
CP
γ
B(T)
B’(T)
189(5)
197(6) 12
1.043 10
106-68-3
189(1)
197(2) 12
1.044 10
C8 H16 O
589-63-9
189(1)
197(2) 12
1.044 10
1-chlorooctane
C8 H17 Cl
111-85-3
194(4)
202 12
1.043 10
1-bromooctane
C8 H17 Br
111-83-1
195(4)
203 12
1.043 10
1-fluorooctane
C8 H17 F
463-11-6
189(4)
197 12
1.044 10
octan-1-ol
C8 H18 O
111-87-5
193(4)
201(4) 12
1.043 10
(2R)-2-ethylhexan-1-ol
C8 H18 O
104-76-7
192(0)
200(0) 12
1.043 10
(2R)-octan-2-ol
C8 H18 O
113301-47-6
194(1)
202(1) 12
1.043 10
octane
C8 H18
111-65-9
179(1)
177(1)
187(0) 12
1.046 10
-4.496 9
0.0575 9
3-methylheptane
C8 H18
589-81-1
177(1)
175(1)
185(1) 12
1.047 10
-3.734 9
0.0427 9
2,2,4-trimethylpentane
C8 H18
540-84-1
180(1)
178(1)
188(1) 12
1.046 10
-3.067 9
0.0327 9
1-butoxybutane
C8 H18 O
142-96-1
195(1)
203(1) 12
1.043 10
2-methyl-2-[(2-methylpropan-2-
C8 H18 O
6163-66-2
197(4)
205(4) 12
1.043 10
2-tert-butyldisulfanyl-2-methylpropane
C8 H18 S2
110-06-5
234(8)
243(8) 12
1.035 10
2-tert-butylsulfanyl-2-methylpropane
C8 H18 S
107-47-1
202(5)
210(5) 12
1.042 10
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol C8 H18 O5
112-60-7
242(0)
250(0) 12
1.034 10
1-butylsulfanylbutane
C8 H18 S
544-40-1
200(1)
208(2) 12
1.042 10
1-ethoxy-2-(2-ethoxyethoxy)ethane
C8 H18 O3
112-36-7
212(4)
220 12
1.039 10
yl)oxy]propane
Molecule
Formula
CAS
CV (1)
1,2-bis(2-methoxyethoxy)ethane
C8 H18 O4
112-49-2
226(5)
2-methylheptane
C8 H18
592-27-8
178(1)
4-methylheptane
C8 H18
589-53-7
3-ethyl-3-methylpentane
C8 H18
3-ethylhexane
CP
γ
75
B(T)
B’(T)
235 12
1.037 10
177(1)
187(1) 12
1.046 10
-3.644 9
0.0414 9
178(1)
177(1)
186(1) 12
1.047 10
-3.691 9
0.0421 9
1067-08-9
179(1)
177(1)
187(1) 12
1.046 10
-3.811 9
0.0500 9
C8 H18
619-99-8
181(1)
179(1)
189(1) 12
1.046 10
-3.763 9
0.0437 9
3-ethyl-2-methylpentane
C8 H18
609-26-7
184(0)
182(0)
192(0) 12
1.045 10
-3.434 9
0.0376 9
2,2-dimethylhexane
C8 H18
590-73-8
179(1)
178(1)
188(1) 12
1.046 10
-3.346 9
0.0373 9
2,3-dimethylhexane
C8 H18
584-94-1
176(2)
175(2)
184(2) 12
1.047 10
-3.415 9
0.0351 9
2,4-dimethylhexane
C8 H18
589-43-5
184(1)
182(1)
192(0) 12
1.045 10
-3.251 9
0.0327 9
2,5-dimethylhexane
C8 H18
592-13-2
177(1)
175(1)
185(1) 12
1.047 10
-3.166 9
0.0323 9
3,3-dimethylhexane
C8 H18
563-16-6
182(1)
181(1)
190(1) 12
1.046 10
-3.602 9
0.0408 9
3,4-dimethylhexane
C8 H18
583-48-2
173(1)
172(1)
182(1) 12
1.048 10
-3.514 9
0.0364 9
2,2,3-trimethylpentane
C8 H18
564-02-3
177(1)
175(1)
185(1) 12
1.047 10
-3.436 9
0.0379 9
2,3,3-trimethylpentane
C8 H18
560-21-4
178(1)
177(1)
186(1) 12
1.047 10
-3.638 9
0.0411 9
2,3,4-trimethylpentane
C8 H18
565-75-3
183(1)
182(1)
191(1) 12
1.045 10
-3.383 9
0.0343 9
2,2,3,3-tetramethylbutane
C8 H18
594-82-1
181(4)
179(4)
189(4) 12
1.045 10
-3.150 9
0.0391 9
C8 H18 O
628-55-7
185(4)
183(4)
194 12
1.045 10
-4.420 9
0.0602 9
C8 H18 AlCl
1779-25-5
204(4)
212 9
1.041 10
2-butan-2-yloxybutane
C8 H18 O
6863-58-7
194(4)
202 12
1.043 10
2-(2-butoxyethoxy)ethanol
C8 H18 O3
112-34-5
214(4)
223 12
1.039 10
2-methyl-1-(2-methylpropoxy)propane
chloro-bis(2-methylpropyl)alumane
CV (2)
190(5)
-4.300 9
0.1000(0.100
Molecule
Formula
CAS
CV (1)
2-hexoxyethanol
C8 H18 O2
112-25-4
octane-1-thiol
C8 H18 S
2,4,4-trimethylpentane-2-thiol
CV (2)
CP
γ
B(T)
B’(T)
204(4)
212 12
1.041 10
111-88-6
204(4)
212(4) 12
1.040 10
C8 H18 S
141-59-3
204(0)
213(0) 12
1.041 10
2-[2-(2-ethoxyethoxy)ethoxy]ethanol
C8 H18 O4
112-50-5
223(4)
231 12
1.037 10
2,2,4-trimethylpentane-1,3-diol
C8 H18 O2
144-19-4
209(4)
217 12
1.040 10
N-butylbutan-1-amine
C8 H19 N
111-92-2
195(4)
203 12
1.043 10
2-methyl-N-(2-methylpropyl)propan-1-
C8 H19 N
110-96-3
193(4)
201 12
1.043 10
-4.368 9
0.0492 9
octan-1-amine
C8 H19 N
111-86-4
200(4)
208 12
1.042 10
tetraethylplumbane
C8 H20 Pb
78-00-2
219(4)
228 12
1.039(0.002) 10
tetraethylsilane
C8 H20 Si
631-36-7
183(4)
191 12
1.044(0.003) 10
N’-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethaneC8 H23 N5
112-57-2
266(5)
274 12
1.031 10
C8 H24 O4 Si4
556-67-2
319(1)
312(0)
328(0) 12
1.026 10
-12.644 9
0.1924 9
C8 H24 O2 Si3
107-51-7
279(6)
270(6)
287 12
1.030 10
-13.231 9
0.2319 9
C9 H4 O5
552-30-7
138(0)
146(0) 12
1.060 10
C9 H6 N2 O2
584-84-9
164(1)
173(1) 12
1.051 10
isoquinoline
C9 H7 N
119-65-3
123(3)
131(4) 12
1.066 10
quinoline
C9 H7 N
91-22-5
124(3)
132(3) 12
1.066 10
191(4)
amine
76
1,2-diamine
2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8tetraoxatetrasilocane
dimethyl-bis(trimethylsilyloxy)silane
1,3-dioxo-2-benzofuran-5-carboxylic acid
2,4-diisocyanato-1-methylbenzene
Molecule
Formula
CAS
CV (1)
quinolin-8-ol
C9 H7 NO
148-24-3
2-acetyloxybenzoic acid
C9 H8 O4
CP
γ
147(0)
156(0) 12
1.056 10
50-78-2
162(3)
170 12
1.051 10
C9 H8
95-13-6
115(1)
124(1) 12
1.072 10
2-methyl-1-benzofuran
C9 H8 O
4265-25-2
134(3)
142 12
1.062 10
prop-1-en-2-ylbenzene
C9 H10
98-83-9
132(0)
141(0) 12
1.063 10
C9 H10 O2
93-89-0
135(3)
144 12
1.061 10
2,3-dihydro-1H-indene
C9 H10
496-11-7
122(0)
131(0) 12
1.068 10
(1Z)-prop-1-en-1-ylbenzene
C9 H10
766-90-5
132(6)
141(6) 12
1.061 10
prop-2-en-1-ylbenzene
C9 H10
300-57-2
134(3)
142 12
1.062 10
1-ethenyl-3-methylbenzene
C9 H10
100-80-1
134(4)
142(4) 12
1.063 10
1-ethenyl-2-methylbenzene
C9 H10
611-15-4
134(4)
142(4) 12
1.064 10
1-ethenyl-4-methylbenzene
C9 H10
622-97-9
133(5)
141(6) 12
1.065 10
(1E)-prop-1-en-1-ylbenzene
C9 H10
637-50-3
137(3)
145 12
1.061 10
1-(4-hydroxy-3-methoxyphenyl)ethanone
C9 H10 O3
498-02-2
182(4)
190 12
1.046 10
benzyl acetate
C9 H10 O2
140-11-4
155(1)
164(2) 12
1.054 10
2-(phenoxymethyl)oxirane
C9 H10 O2
122-60-1
150(8)
159(9) 12
1.058 10
2-phenylpropanal
C9 H10 O
93-53-8
145(3)
154 12
1.057 10
C9 H10
873-66-5
137(1)
145(1) 12
1.060 10
C9 H11 NO2
63-91-2
182(4)
191 12
1.046 10
C9 H12
98-82-8
146(7)
154(7) 12
1.055 10
1H-indene
ethyl benzoate
77
[(E)-prop-1-enyl]benzene
(2S)-2-amino-3-phenylpropanoic acid
(1-methylethyl)benzene
CV (2)
112(1)
B(T)
B’(T)
-6.767 9
0.0974 9
Molecule
Formula
CAS
CV (1)
CP
γ
C9 H12
108-67-8
139(3)
148 12
1.060 10
2-propan-2-ylphenol
C9 H12 O
88-69-7
162(3)
170 12
1.051 10
3-phenylpropan-1-ol
C9 H12 O
122-97-4
156(3)
164 12
1.053 10
3-phenylpropane-1-thiol
C9 H12 S
24734-68-7
170(3)
179 12
1.049 10
1,2,4-trimethylbenzene
C9 H12
95-63-6
144(3)
152(3) 12
1.059 10
1-ethyl-2-methylbenzene
C9 H12
611-14-3
148(2)
156(2) 12
1.056 10
1-ethyl-3-methylbenzene
C9 H12
620-14-4
142(2)
150(2) 12
1.058 10
1-ethyl-4-methylbenzene
C9 H12
622-96-8
142(2)
150(2) 12
1.058 10
1,2,3-trimethylbenzene
C9 H12
526-73-8
146(4)
155(5) 12
1.058(0.001) 10
propylbenzene
C9 H12
103-65-1
146(2)
154(2) 12
1.056 10
C9 H12 O
539-30-0
146(3)
154 12
1.057 10
C9 H12
16219-75-3
145(3)
154 12
1.057 10
1-phenylpropan-1-ol
C9 H12 O
93-54-9
157(3)
165 12
1.053 10
2-phenylpropan-1-ol
C9 H12 O
1123-85-9
155(3)
163 12
1.054 10
2-phenylpropan-2-ol
C9 H12 O
617-94-7
157(3)
165 12
1.053 10
1-phenylpropan-2-ol
C9 H12 O
14898-87-4
158(3)
167 12
1.053 10
C9 H12
3048-64-4
134(3)
143 12
1.062 10
N,N-dimethyl-1-phenylmethanamine
C9 H13 N
28262-13-7
119(2)
128 12
1.070 10
3-butylpyridine
C9 H13 N
539-32-2
158(3)
166 12
1.053 10
1,3-diacetyloxypropan-2-yl acetate
C9 H14 O6
102-76-1
239(5)
247 12
1.035 10
1,3,5-trimethylbenzene
78
ethoxymethylbenzene
5-ethylidenebicyclo[2.2.1]hept-2-ene
5-ethenylbicyclo[2.2.1]hept-2-ene
CV (2)
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
3,5,5-trimethylcyclohex-2-en-1-one
C9 H14 O
78-59-1
173(1)
N,N-bis(prop-2-enyl)prop-2-en-1-amine
C9 H15 N
102-70-5
143(3)
non-1-yne
C9 H16
3452-09-3
1-butylcyclopent-1-ene
C9 H16
1-methyl-4-(propan-2-yl)cyclopent-1-ene
CV (2)
79
CP
γ
181(0) 12
1.048 10
151 12
1.058 10
188(4)
197 12
1.044 10
2423-01-0
161(3)
169 12
1.052 10
C9 H16
90769-70-3
161(3)
169 12
1.052 10
3-methyl-1-(propan-2-yl)cyclopent-1-ene
C9 H16
51115-02-7
180(4)
189 12
1.046 10
non-2-yne
C9 H16
19447-29-1
184(4)
192 12
1.045 10
non-3-yne
C9 H16
20184-89-8
184(4)
192 12
1.045 10
non-4-yne
C9 H16
20184-91-2
184(4)
192 12
1.045 10
7-methyloct-3-yne
C9 H16
37050-06-9
184(4)
192 12
1.045 10
2,6-dimethylhept-3-yne
C9 H16
19549-97-4
184(4)
192 12
1.045 10
5,5-dimethylhept-3-yne
C9 H16
23097-98-5
184(4)
192 12
1.045 10
nonanoic acid
C9 H18 O2
112-05-0
204(23)
213(24) 12
1.044 10
2,2,4,4-tetramethylpentan-3-one
C9 H18 O
815-24-7
208(4)
216 12
1.040 10
2,6-dimethylheptan-4-one
C9 H18 O
108-83-8
208(4)
216 12
1.040 10
nonan-5-one
C9 H18 O
502-56-7
212(4)
220 12
1.039 10
methyl octanoate
C9 H18 O2
111-11-5
219(4)
228 12
1.038 10
butylcyclopentane
C9 H18
2040-95-1
161(10)
170(11) 12
1.054 10
(2-methylpropyl)cyclopentane
C9 H18
3788-32-7
172(3)
180 12
1.048 10
butan-2-ylcyclopentane
C9 H18
4850-32-2
172(3)
180 12
1.048 10
139(3)
B(T)
B’(T)
-6.542 9
0.0985 9
Molecule
Formula
CAS
CV (1)
(2-methyl-2-propanyl)cyclopentane
C9 H18
3875-52-3
1-methyl-1-propylcyclopentane
C9 H18
(1S,2R)-1-methyl-2-propylcyclopentane
CV (2)
CP
γ
172(3)
180 12
1.048 10
16631-63-3
172(3)
180 12
1.048 10
C9 H18
932-43-4
174(3)
183 12
1.048 10
(1S,2S)-1-methyl-2-propylcyclopentane
C9 H18
932-44-5
174(3)
183 12
1.048 10
(1S,3S)-1-methyl-3-propylcyclopentane
C9 H18
2443-03-0
174(3)
183 12
1.048 10
1-methyl-1-(propan-2-yl)cyclopentane
C9 H18
61828-00-0
174(3)
183 12
1.048 10
(1R,2R)-1-methyl-2-(propan-2-
C9 H18
61868-01-7
174(3)
182 12
1.048 10
C9 H18
61828-01-1
174(3)
182 12
1.048 10
C9 H18
61828-02-2
174(3)
182 12
1.048 10
C9 H18
61828-03-3
174(3)
182 12
1.048 10
1,1-diethylcyclopentane
C9 H18
2721-38-2
174(3)
182 12
1.048 10
(1R,2S)-1,2-diethylcyclopentane
C9 H18
932-39-8
174(3)
183 12
1.048 10
(1S,2S)-1,2-diethylcyclopentane
C9 H18
932-40-1
174(3)
183 12
1.048 10
(1R,3S)-1,3-diethylcyclopentane
C9 H18
62016-59-5
174(3)
183 12
1.048 10
(1S,3S)-1,3-diethylcyclopentane
C9 H18
62016-60-8
174(3)
183 12
1.048 10
(2R)-2-ethyl-1,1-dimethylcyclopentane
C9 H18
54549-80-3
174(3)
183 12
1.048 10
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2-
80
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2yl)cyclopentane
(1R,3R)-1-methyl-3-(propan-2yl)cyclopentane
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
(3R)-3-ethyl-1,1-dimethylcyclopentane
C9 H18
62016-61-9
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane
(1S,2R,4S)-4-ethyl-1,2-
CV (2)
CP
γ
174(3)
183 12
1.048 10
62016-63-1
174(3)
183 12
1.048 10
C9 H18
62016-62-0
174(3)
183 12
1.048 10
C9 H18
62016-64-2
177(4)
185 12
1.047 10
C9 H18
62016-65-3
177(4)
185 12
1.047 10
C9 H18 O2
112-06-1
216(5)
224(5) 12
1.038 10
C9 H18
696-29-7
171(3)
179 12
1.049 10
C9 H18 O
7786-29-0
211(6)
219(7) 12
1.039 10
C9 H18
4588-18-5
195(4)
203(5) 12
1.042 10
nonanal
C9 H18 O
124-19-6
211(6)
219(6) 12
1.039 10
nonan-2-one
C9 H18 O
821-55-6
206(3)
214(3) 12
1.041 10
nonan-3-one
C9 H18 O
925-78-0
209(2)
218(2) 12
1.040 10
nonan-4-one
C9 H18 O
4485-09-0
210(3)
218(3) 12
1.040 10
(E)-non-2-ene
C9 H18
6434-78-2
198(4)
207 12
1.042 10
non-1-ene
C9 H18
124-11-8
195(4)
203(5) 12
1.042 10
C9 H18 O2
112-32-3
216(0)
224(0) 12
1.039 10
propylcyclohexane
C9 H18
1678-92-8
181(6)
189(6) 12
1.045 10
1,3,5-trimethylcyclohexane
C9 H18
1839-63-0
172(3)
180 12
1.048 10
B(T)
B’(T)
-5.269 9
0.0672 9
-5.449 9
0.0697 9
dimethylcyclopentane
(1S,2R,4R)-4-ethyl-1,2dimethylcyclopentane
heptyl acetate
propan-2-ylcyclohexane
81
2-methyloctanal
2-methyloct-1-ene
octyl formate
193(5)
193(5)
Molecule
Formula
CAS
CV (1)
1-bromononane
C9 H19 Br
693-58-3
1-fluorononane
C9 H19 F
nonane
CP
γ
B(T)
B’(T)
218(4)
226 12
1.038 10
463-18-3
212(4)
220 12
1.039 10
C9 H20
111-84-2
202(1)
199(1)
210(1) 12
1.041 10
-6.566 9
0.0747 9
2-methyloctane
C9 H20
3221-61-2
202(1)
200(1)
210(1) 12
1.041 10
-5.035 9
0.0624 9
3,3-diethylpentane
C9 H20
1067-20-5
207(2)
204(2)
215(2) 12
1.040 10
-5.729 9
0.0745 9
3-ethyl-2,2-dimethylpentane
C9 H20
16747-32-3
195(1)
193(1)
203(1) 12
1.043 10
-4.763 9
0.0561 9
3-ethyl-2,4-dimethylpentane
C9 H20
1068-87-7
199(1)
196(1)
207(1) 12
1.042 10
-5.143 9
0.0719 9
C9 H20 O
108-82-7
216(4)
224 12
1.039 10
2,2-dimethylheptane
C9 H20
1071-26-7
202(1)
200(1)
211(1) 12
1.041 10
-4.651 9
0.0562 9
2,6-dimethylheptane
C9 H20
1072-05-5
200(1)
199(1)
209(1) 12
1.041 10
-4.339 9
0.0492 9
C9 H20 O
3525-25-5
216(1)
224(1) 12
1.038 10
C9 H20
15869-80-4
203(1)
211(1) 12
1.041 10
-5.412 9
0.0670 9
4-methyloctan-1-ol
C9 H20 O
38514-03-3
216(1)
224(0) 12
1.038 10
6-methyloctan-1-ol
C9 H20 O
38514-05-5
216(1)
224(0) 12
1.038 10
3-methyloctane
C9 H20
2216-33-3
200(1)
197(1)
208(1) 12
1.042 10
-5.276 9
0.0658 9
4-methyloctane
C9 H20
2216-34-4
201(1)
198(1)
209(1) 12
1.041 10
-5.193 9
0.0645 9
nonan-1-ol
C9 H20 O
143-08-8
213(0)
221(0) 12
1.039 10
nonan-2-ol
C9 H20 O
628-99-9
215(4)
224(4) 12
1.039 10
nonane-1-thiol
C9 H20 S
1455-21-6
223(4)
232 12
1.037 10
2-methyloctane-2-thiol
C9 H20 S
25360-10-5
227(5)
235 12
1.037 10
2,6-dimethylheptan-4-ol
82
3-ethylheptan-1-ol
3-ethylheptane
CV (2)
201(1)
Molecule
Formula
CAS
CV (1)
2,2,3,3-tetramethylpentane
C9 H20
7154-79-2
203(1)
2,2,3,4-tetramethylpentane
C9 H20
1186-53-4
198(1)
2,2,4,4-tetramethylpentane
C9 H20
1070-87-7
206(1)
2,3,3,4-tetramethylpentane
C9 H20
16747-38-9
209(1)
2,2,5-trimethylhexane
C9 H20
3522-94-9
198(2)
2,4,4-trimethylhexane
C9 H20
16747-30-1
203(1)
B(T)
B’(T)
1.042 10
-4.574 9
0.0527 9
214(1) 12
1.040 10
-4.267 9
0.0499 9
218(1) 12
1.040 10
197(2)
207(2) 12
1.042 10
-4.091 9
0.0461 9
201(1)
212(1) 12
1.041 10
-4.833 9
0.0668 9
C9 H20 O4
24800-44-0
255(5)
264 12
1.033 10
N,N-dipropylpropan-1-amine
C9 H21 N
102-69-2
217(4)
225 12
1.038 10
nonan-1-amine
C9 H21 N
112-20-9
223(4)
231 12
1.037 10
1-bromonaphthalene
C10 H7 Br
90-11-9
143(3)
152 12
1.058 10
1-chloronaphthalene
C10 H7 Cl
90-13-1
141(3)
150 12
1.059 10
1-iodonaphthalene
C10 H7 I
90-14-2
147(3)
155 12
1.057 10
2-iodonaphthalene
C10 H7 I
612-55-5
147(3)
156 12
1.056 10
C10 H7 Cl
91-58-7
143(3)
152 12
1.058 10
azulene
C10 H8
275-51-4
120(2)
128 12
1.069 10
naphthalene
C10 H8
91-20-3
124(0)
132(0) 11
1.067 10
1-methylisoquinoline
C10 H9 N
1721-93-3
145(3)
153 12
1.057 10
2-methylquinoline
C10 H9 N
91-63-4
148(0)
156(0) 12
1.056 10
8-methylquinoline
C10 H9 N
611-32-5
144(2)
152(2) 12
1.057 10
2-[2-(2-hydroxypropoxy)propoxy]propan-1-
CV (2)
CP
γ
211(1) 12
1.041 10
196(1)
207(1) 12
204(1)
ol
83
2-chloronaphthalene
Molecule
Formula
CAS
CV (1)
dimethyl benzene-1,2-dicarboxylate
C10 H10 O4
131-11-3
dimethyl benzene-1,3-dicarboxylate
C10 H10 O4
dimethyl benzene-1,4-dicarboxylate
CP
γ
163(3)
172 12
1.051 10
1459-93-4
161(3)
169 12
1.052 10
C10 H10 O4
120-61-6
159(0)
167(0) 12
1.052 10
1,3-bis(ethenyl)benzene
C10 H10
108-57-6
154(3)
163 12
1.054 10
1-methyl-1H-indene
C10 H10
767-59-9
158(3)
166 12
1.053 10
2-methyl-1H-indene
C10 H10
2177-47-1
157(3)
165 12
1.053 10
C10 H11 NO2
102-01-2
166(3)
174 12
1.050 10
C10 H12
119-64-2
143(1)
152(1) 12
1.058 10
C10 H12 O
104-46-1
166(3)
174 12
1.050 10
1-ethenyl-2-ethylbenzene
C10 H12
7564-63-8
160(2)
168(2) 12
1.053 10
1-ethenyl-3-ethylbenzene
C10 H12
7525-62-4
160(2)
168(2) 12
1.053 10
1-ethenyl-4-ethylbenzene
C10 H12
3454-07-7
160(2)
168(2) 12
1.053 10
C10 H12 O2
2315-68-6
160(3)
169 12
1.052 10
1,2,3,4-tetramethylbenzene
C10 H14
488-23-3
180(2)
188(2) 12
1.046 10
tert-butylbenzene
C10 H14
98-06-6
169(1)
177(1) 12
1.049 10
1,2,4,5-tetramethylbenzene
C10 H14
95-93-2
176(2)
184(2) 12
1.047 10
2-tert-butylphenol
C10 H14 O
27178-34-3
185(4)
193 12
1.045 10
2-methyl-5-propan-2-ylphenol
C10 H14 O
499-75-2
186(4)
195 12
1.045 10
1-methyl-4-propan-2-ylbenzene
C10 H14
99-87-6
169(5)
177(5) 12
1.048 10
butylbenzene
C10 H14
104-51-8
170(5)
178(6) 12
1.048 10
3-oxo-N-phenylbutanamide
1,2,3,4-tetrahydronaphthalene
1-methoxy-4-[(E)-prop-1-enyl]benzene
84
propyl benzoate
CV (2)
136(1)
B(T)
B’(T)
-11.017 9
0.1852 9
Molecule
Formula
CAS
CV (1)
1,2-diethylbenzene
C10 H14
135-01-3
1,3-diethylbenzene
C10 H14
1,4-diethylbenzene
85
CP
γ
176(3)
184(4) 12
1.047(0.001) 10
141-93-5
172(4)
180(4) 12
1.048 10
C10 H14
105-05-5
171(4)
179(4) 12
1.048 10
1-ethyl-3,5-dimethylbenzene
C10 H14
934-74-7
166(0)
174(0) 12
1.050 10
2-ethyl-1,3-dimethylbenzene
C10 H14
2870-04-4
175(0)
183(0) 12
1.047 10
1-ethyl-2,4-dimethylbenzene
C10 H14
874-41-9
170(0)
179(0) 12
1.049 10
4-ethyl-1,2-dimethylbenzene
C10 H14
934-80-5
170(0)
179(0) 12
1.049 10
1-ethyl-2,3-dimethylbenzene
C10 H14
933-98-2
175(0)
183(0) 12
1.047 10
2-ethyl-1,4-dimethylbenzene
C10 H14
1758-88-9
170(0)
179(0) 12
1.049 10
2-methylpropylbenzene
C10 H14
538-93-2
165(1)
173(2) 12
1.051 10
1-methyl-2-propylbenzene
C10 H14
1074-17-5
171(3)
179(3) 12
1.049 10
1-methyl-3-propylbenzene
C10 H14
1074-43-7
168(1)
176(1) 12
1.049 10
1-methyl-4-propylbenzene
C10 H14
1074-55-1
168(1)
176(1) 12
1.049 10
1,2,3,5-tetramethylbenzene
C10 H14
527-53-7
175(4)
183(4) 12
1.047 10
5-methyl-2-propan-2-ylphenol
C10 H14 O
89-83-8
186(0)
195(0) 12
1.045 10
N,N-diethylaniline
C10 H15 N
91-66-7
173(3)
181 12
1.048 10
2,6-diethylaniline
C10 H15 N
579-66-8
194(4)
202 12
1.043 10
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C10 H16 O
76-22-2
159(3)
167 12
1.052 10
C10 H16
281-23-2
140(3)
149 12
1.059 10
C10 H16 O4
2432-63-5
252(5)
260 12
1.033 10
adamantane
dipropyl but-2-enedioate
CV (2)
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
C10 H16
5989-27-5
1-methyl-4-propan-2-ylidenecyclohexene
C10 H16
trans-decahydronaphthalene
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CP
γ
180(4)
188 12
1.046 10
586-62-9
181(4)
190 12
1.046 10
C10 H18
493-02-7
160(1)
168(1) 12
1.052 10
C10 H18
91-17-8
161(3)
169(3) 12
1.051(0.001) 10
1,10-dichlorodecane
C10 H20 Cl2
2162-98-3
253(5)
261 12
1.033 10
[(2S)-2-ethylhexyl] acetate
C10 H20 O2
103-09-3
244(1)
252(0) 12
1.034 10
C10 H20
1331-43-7
202(11)
210(11) 12
1.040 10
2-(2-butoxyethoxy)ethyl acetate
C10 H20 O4
124-17-4
258(5)
266 12
1.032 10
3-methylbutyl 3-methylbutanoate
C10 H20 O2
659-70-1
237(1)
246(1) 12
1.035 10
(1R,2S,5R)-5-methyl-2-propan-2-
C10 H20 O
2216-51-5
208(4)
217 12
1.040 10
C10 H20
2980-71-4
219(3)
227(4) 12
1.038 10
octyl acetate
C10 H20 O2
112-14-1
239(5)
247(5) 12
1.034 10
1-bromodecane
C10 H21 Br
112-29-8
240(5)
249 12
1.035 10
1-fluorodecane
C10 H21 F
334-56-5
235(5)
243 12
1.035 10
decane
C10 H22
124-18-5
224(1)
233(1) 12
1.037 10
3-methyl-1-(3-methylbutoxy)butane
C10 H22 O
544-01-4
224(4)
233 12
1.037 10
1-pentoxypentane
C10 H22 O
693-65-2
231(10)
240(10) 12
1.037 10
decan-1-ol
C10 H22 O
112-30-1
238(3)
247(3) 12
1.034(0.001) 10
decane-1-thiol
C10 H22 S
143-10-2
250(5)
258(5) 12
1.033 10
1,4-diethylcyclohexane
CV (2)
86
ylcyclohexan-1-ol
2-methylnon-1-ene
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
2-methylnonane
C10 H22
871-83-0
3-methyl-1-(3-methylbutylsulfanyl)butane
C10 H22 S
2,2-dimethyloctane
87
CP
γ
224(1)
232(1) 12
1.037 10
544-02-5
244(5)
252 12
1.034 10
C10 H22
15869-87-1
225(1)
233(1) 12
1.037 10
2,3-dimethyloctane
C10 H22
7146-60-3
222(3)
231(3) 12
1.038 10
2,4-dimethyloctane
C10 H22
4032-94-4
229(1)
237(1) 12
1.036 10
2,5-dimethyloctane
C10 H22
15869-89-3
222(1)
230(1) 12
1.037 10
2,6-dimethyloctane
C10 H22
2051-30-1
222(1)
230(1) 12
1.037 10
2,7-dimethyloctane
C10 H22
1072-16-8
223(1)
231(1) 12
1.037 10
2-(2-hexoxyethoxy)ethanol
C10 H22 O3
112-59-4
259(5)
267 12
1.032 10
2-(2-ethylhexoxy)ethanol
C10 H22 O2
1559-35-9
248(5)
256 12
1.034 10
8-methylnonan-1-ol
C10 H22 O
68526-85-2
238(1)
246(1) 12
1.035 10
3-methylnonane
C10 H22
5911-04-6
222(1)
231(1) 12
1.037 10
4-methylnonane
C10 H22
17301-94-9
223(1)
231(1) 12
1.037 10
5-methylnonane
C10 H22
15869-85-9
223(1)
231(1) 12
1.037 10
C10 H22 O5
143-24-8
273(5)
281 12
1.030 10
2,2,3,3-tetramethylhexane
C10 H22
13475-81-5
228(1)
236(1) 12
1.036 10
2,2,5,5-tetramethylhexane
C10 H22
1071-81-4
219(1)
228(1) 12
1.038 10
C10 H22 O4
143-22-6
269(5)
277 12
1.031 10
C10 H22
7154-80-5
224(1)
232(1) 12
1.037 10
1-methoxy-2-[2-[2-(2-
CV (2)
B(T)
B’(T)
-5.017 9
0.0596 9
methoxyethoxy)ethoxy]ethoxy]ethane
2-[2-(2-butoxyethoxy)ethoxy]ethanol
3,3,5-trimethylheptane
217(1)
Molecule
Formula
CAS
CV (1)
1-methylnaphthalene
C11 H10
90-12-0
2-methylnaphthalene
C11 H10
1-methyl-1,2,3,4-tetrahydronaphthalene
CV (2)
88
CP
γ
155(3)
163(3) 12
1.053 10
91-57-6
154(4)
162(4) 12
1.053 10
C11 H14
1559-81-5
174(13)
183(14) 12
1.050 10
4-(2-methylbutan-2-yl)phenol
C11 H16 O
80-46-6
209(4)
217 12
1.040 10
1,2-dimethyl-3-propylbenzene
C11 H16
17059-44-8
196(4)
205(4) 12
1.043 10
1-ethyl-2-propan-2-ylbenzene
C11 H16
26573-16-0
193(2)
201(2) 12
1.043 10
1,2,3,4,5-pentamethylbenzene
C11 H16
700-12-9
202(6)
210(6) 12
1.042 10
pentylbenzene
C11 H16
538-68-1
191(4)
199(4) 12
1.043 10
2-ethyl-1,3,4-trimethylbenzene
C11 H16
61827-87-0
200(6)
208(6) 12
1.043 10
1-ethyl-2,3,4-trimethylbenzene
C11 H16
41903-41-7
200(6)
208(6) 12
1.043 10
2-methyl-N-(phenylmethyl)propan-2-amine
C11 H17 N
3378-72-1
196(4)
204 12
1.042 10
2-ethylhexyl prop-2-enoate
C11 H20 O2
103-11-7
262(5)
270 12
1.032 10
undecanenitrile
C11 H21 N
2244-07-7
250(5)
258 12
1.033 10
methyl decanoate
C11 H22 O2
110-42-9
263(0)
272(0) 12
1.032 10
nonyl acetate
C11 H22 O2
143-13-5
262(5)
270(5) 12
1.031 10
undecanal
C11 H22 O
112-44-7
255(0)
263(0) 12
1.033 10
undec-1-ene
C11 H22
821-95-4
244(8)
252(8) 12
1.033 10
1-fluoroundecane
C11 H23 F
506-05-8
258(5)
266 12
1.032 10
undecane
C11 H24
1120-21-4
254(7)
262(7) 12
1.032 10
2-methyldecane
C11 H24
6975-98-0
249(5)
257 12
1.033 10
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
undecan-1-ol
C11 H24 O
112-42-5
undecane-1-thiol
C11 H24 S
CP
γ
262(4)
270(4) 12
1.031(0.001) 10
5332-52-5
273(5)
281(5) 12
1.030 10
C11 H24 O6 Si
1067-53-4
327(7)
335 9
1.026 10
undecan-1-amine
C11 H25 N
7307-55-3
271(5)
279 12
1.031 10
1,2,3,4,6,7,8,9-octachloro-
C12 Cl8 O2
3268-87-9
289(6)
297 12
1.029 10
C12 H6 N2 O2
3173-72-6
182(0)
190(0) 12
1.046 10
C12 H8 O
132-64-9
150(2)
158(2) 12
1.055 10
C12 H8
208-96-8
142(0)
150(0) 12
1.059 10
9h-carbazole
C12 H9 N
86-74-8
169(3)
177 12
1.049 10
1,2-dihydroacenaphthylene
C12 H10
83-32-9
156(3)
164(3) 12
1.054 10
C12 H10 O
101-84-8
163(3)
171 12
1.051 10
C12 H10
92-52-4
152(4)
160(4) 12
1.054 10
4-nitro-N-phenylaniline
C12 H10 N2 O2
836-30-6
217(2)
226(2) 12
1.038 10
2-nitro-N-phenylaniline
C12 H10 N2 O2
119-75-5
217(2)
226(2) 12
1.038 10
4-phenyldiazenylaniline
C12 H11 N3
60-09-3
208(4)
217 12
1.040 10
4-phenylaniline
C12 H11 N
92-67-1
180(4)
189 12
1.046 10
N-phenylaniline
C12 H11 N
122-39-4
168(3)
176 12
1.050 10
(1E)-1,3-Diphenyl-1-triazene
C12 H11 N3
136-35-6
193(4)
201 12
1.043 10
C12 H12
939-27-5
176(4)
184 12
1.047 10
ethenyl-tris(2-methoxyethoxy)silane
CV (2)
B(T)
B’(T)
-29.263 9
0.6067 9
-24.391 9
0.4863 9
dibenzo[1,4]dioxine
1,5-diisocyanatonaphthalene
dibenzo[b,d]furan
acenaphthylene
89
phenoxybenzene
1,1’-biphenyl
2-ethylnaphthalene
109(0)
132(3)
Molecule
Formula
CAS
CV (1)
1-ethylnaphthalene
C12 H12
1127-76-0
4-N-phenylbenzene-1,4-diamine
C12 H12 N2
4-(4-aminophenyl)aniline
CP
γ
176(4)
184 12
1.047 10
12227-74-6
195(4)
203 12
1.043 10
C12 H12 N2
92-87-5
208(4)
216 12
1.040 10
2,6-dimethylnaphthalene
C12 H12
581-42-0
178(4)
187 12
1.047 10
2,7-dimethylnaphthalene
C12 H12
582-16-1
178(4)
187 12
1.047 10
C12 H14 O4
84-66-2
203(1)
211(1) 12
1.041 10
1,2,3-trimethyl-1H-indene
C12 H14
4773-83-5
210(4)
218 12
1.040 10
cyclohexylbenzene
C12 H16
19016-95-6
179(0)
187(0) 12
1.047 10
1-ethyl-1,2,3,4-tetrahydronaphthalene
C12 H16
13556-58-6
197(13)
206(14) 12
1.044 10
1,2,3,4,5,6-hexamethylbenzene
C12 H18
87-85-4
239(2)
247(2) 12
1.035 10
1,4-di(propan-2-yl)benzene
C12 H18
100-18-5
211(4)
219 12
1.039 10
hexylbenzene
C12 H18
1077-16-3
216(7)
224(7) 12
1.038 10
C12 H18 N2 O2
4098-71-9
263(5)
272 12
1.032 10
1,2,4-triethylbenzene
C12 H18
877-44-1
220(0)
228(0) 12
1.038 10
1,2,3-triethylbenzene
C12 H18
42205-08-3
221(1)
229(1) 12
1.038 10
1,3,5-triethylbenzene
C12 H18
102-25-0
216(4)
224 12
1.039 10
1,3-dimethyladamantane
C12 H20
702-79-4
992(20)
999 12
1.008 10
cyclohexylcyclohexane
C12 H22
92-51-3
210(4)
218 12
1.040 10
diethyl phthalate
90
5-isocyanato-1-(isocyanatomethyl)-1,3,3-
CV (2)
trimethylcyclohexane
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
CP
γ
C12 H22 O11
57-50-1
354(7)
362 12
1.024 10
dodecanenitrile
C12 H23 N
2437-25-4
272(5)
281 12
1.031 10
N-cyclohexylcyclohexanamine
C12 H23 N
101-83-7
228(5)
236 12
1.036 10
dodecanal
C12 H24 O
112-54-9
277(1)
285(1) 12
1.030 10
C12 H24
112-41-4
266(5)
274(6) 12
1.031 10
1-bromododecane
C12 H25 Br
143-15-7
285(1)
294(1) 12
1.029 10
1-fluorododecane
C12 H25 F
334-68-9
280(6)
289 12
1.030 10
dodecane
C12 H26
112-40-3
276(6)
284(6) 12
1.030 10
dodecan-1-ol
C12 H26 O
68551-07-5
284(6)
293(6) 12
1.029 10
dodecane-1-thiol
C12 H26 S
112-55-0
291(0)
300(0) 12
1.029 10
1-[2-(2-butoxyethoxy)ethoxy]butane
C12 H26 O3
112-73-2
303(6)
311 12
1.027 10
2,3,3,4,4,5-hexamethylhexane-2-thiol
C12 H26 S
25103-58-6
294(6)
303 12
1.028 10
1-hexoxyhexane
C12 H26 O
112-58-3
284(1)
292(0) 12
1.029 10
2-methylundecan-1-ol
C12 H26 O
10522-26-6
288(1)
296(2) 12
1.029 10
C12 H26
1002-43-3
272(1)
280(0) 12
1.031 10
N,N-dibutylbutan-1-amine
C12 H27 N
102-82-9
286(6)
294 12
1.029 10
dodecan-1-amine
C12 H27 N
124-22-1
291(6)
300 12
1.029 10
tris(2-methylpropyl)alumane
C12 H27 Al
100-99-2
280(6)
288 9
1.030 10
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-
CV (2)
dihydroxy-2,5-bis(hydroxymethyl)oxolan-2yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
dodec-1-ene
91
3-methylundecane
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
CP
γ
C12 H36 O6 Si6
540-97-6
481(10)
489 12
1.017 10
acridine
C13 H9 N
260-94-6
167(1)
175(0) 12
1.050 10
9H-fluorene
C13 H10
86-73-7
163(4)
171(4) 11
1.050 10
di(phenyl)methanone
C13 H10 O
119-61-9
170(3)
178 12
1.049 10
phenylmethylbenzene
C13 H12
101-81-5
174(0)
182(0) 12
1.048 10
1-propylnaphthalene
C13 H14
2765-18-6
200(4)
208 12
1.042 10
C13 H18 O2
15687-27-1
249(5)
258 12
1.033 10
C13 H20
1078-71-3
239(8)
247(8) 12
1.034 10
methyl dodecanoate
C13 H26 O2
111-82-0
312(1)
320(1) 12
1.027 10
tridecanal
C13 H26 O
10486-19-8
299(1)
308(1) 12
1.028 10
tridec-1-ene
C13 H26
2437-56-1
289(7)
297(7) 12
1.028 10
tridecane
C13 H28
629-50-5
297(7)
306(7) 12
1.028 10
tridecan-1-ol
C13 H28 O
112-70-9
308(6)
316(6) 12
1.027 10
anthracene-9,10-dione
C14 H8 O2
84-65-1
198(4)
206 12
1.042 10
anthracene
C14 H10
120-12-7
176(2)
184(2) 12
1.048 10
phenanthrene
C14 H10
85-01-8
178(1)
186(1) 12
1.047 10
benzoyl benzenecarboperoxoate
C14 H10 O4
2685-64-5
170(3)
178 12
1.049 10
phenylmethyl benzoate
C14 H12 O2
120-51-4
182(4)
191 12
1.046 10
2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-
CV (2)
B(T)
B’(T)
-47.745 9
1.0558 9
1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12hexasilacyclododecane
2-[4-(2-methylpropyl)phenyl]propanoic acid
92
heptylbenzene
91(4)
Molecule
Formula
CAS
CV (1)
CP
γ
C14 H12 O4
840-65-3
236(5)
244 12
1.035 10
(Z)-stilbene
C14 H12
645-49-8
183(4)
191 12
1.045 10
(E)-stilbene
C14 H12
103-30-0
187(3)
195(4) 12
1.044(0.001) 10
C14 H14 O
103-50-4
193(4)
201 12
1.043 10
1-phenylethylbenzene
C14 H14
612-00-0
197(0)
205(0) 12
1.042 10
2-phenylethylbenzene
C14 H14
103-29-7
197(0)
205(0) 12
1.042 10
di-n-propyl phthalate
C14 H18 O4
131-16-8
252(5)
260 12
1.033 10
C14 H22
2189-60-8
262(8)
270(9) 12
1.031 10
C14 H22 O
140-66-9
268(5)
276 12
1.031 10
1,2,3,5-tetraethylbenzene
C14 H22
38842-05-6
278(3)
286(3) 12
1.030 10
tetradec-1-ene
C14 H28
1120-36-1
313(10)
322(10) 12
1.026 10
1-fluorotetradecane
C14 H29 F
593-33-9
326(7)
335 12
1.025 10
tetradecane
C14 H30
629-59-4
320(7)
329(8) 12
1.026 10
tetradecan-1-ol
C14 H30 O
112-72-1
330(7)
339(7) 12
1.025 10
tetradecan-1-amine
C14 H31 N
2016-42-4
337(7)
345 12
1.025 10
C14 H42 O5 Si6
107-52-8
522(10)
530 12
1.016 10
C15 H16 O2
80-05-7
263(0)
271(0) 12
1.032 10
C15 H16
778-22-3
229(11)
238(11) 12
1.038 10
dimethyl naphthalene-2,6-dicarboxylate
benzyloxymethylbenzene
octylbenzene
4-(2,4,4-trimethylpentan-2-yl)phenol
93
[dimethyl(trimethylsilyloxy)silyl]oxy-
CV (2)
[[dimethyl(trimethylsilyloxy)silyl]oxydimethylsilyl]oxy-dimethylsilane
4,4’-(propane-2,2-diyl)diphenol
2-phenylpropan-2-ylbenzene
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
nonylbenzene
C15 H24
1081-77-2
1,3,5-tri(propan-2-yl)benzene
C15 H24
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1-
CV (2)
CP
γ
282(6)
291(6) 12
1.029 10
717-74-8
284(4)
292(4) 12
1.029 10
C15 H30
515-12-8
311(6)
320 12
1.027 10
C15 H30 O2
124-10-7
358(1)
366(1) 12
1.023 10
pentadec-1-ene
C15 H30
13360-61-7
331(7)
339(7) 12
1.025 10
pentadecane
C15 H32
629-62-9
344(8)
352(8) 12
1.024 10
pentadecan-1-ol
C15 H32 O
629-76-5
350(3)
359(3) 12
1.024 10
N,N-dipentylpentan-1-amine
C15 H33 N
621-77-2
358(7)
367 12
1.023 10
pyrene
C16 H10
129-00-0
195(2)
203(2) 12
1.042 10
fluoranthene
C16 H10
206-44-0
195(4)
204 12
1.043 10
1-phenylnaphthalene
C16 H12
605-02-7
206(4)
214 12
1.040 10
1-hexylnaphthalene
C16 H20
2876-53-1
267(5)
276 12
1.031 10
dibutyl benzene-1,2-dicarboxylate
C16 H22 O4
84-74-2
297(6)
305 12
1.028 10
diisobutyl phthalate
C16 H22 O4
84-69-5
296(6)
304 12
1.028 10
1,2,3,4,5-pentaethylbenzene
C16 H26
605-01-6
329(5)
337(5) 12
1.025 10
hexadec-1-ene
C16 H32
629-73-2
357(11)
365(11) 12
1.023 10
C16 H33 Br
112-82-3
378(8)
386 12
1.022 10
hexadecane
C16 H34
544-76-3
367(8)
375(9) 12
1.022 10
2,2,4,4,6,8,8-heptamethylnonane
C16 H34
4390-04-9
363(7)
372 12
1.023 10
methyl-cyclohexane
methyl tetradecanoate
94
1-bromohexadecane
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
hexadecan-1-ol
C16 H34 O
36653-82-4
1-octoxyoctane
C16 H34 O
N-octyloctan-1-amine
CP
γ
378(10)
387(10) 12
1.022 10
629-82-3
375(1)
383(1) 12
1.022 10
C16 H35 N
1120-48-5
381(8)
390 12
1.022 10
C16 H48 O6 Si7
541-01-5
602(12)
611 12
1.014 10
undecylbenzene
C17 H28
6742-54-7
328(7)
337(7) 12
1.025 10
heptadec-1-ene
C17 H34
6765-39-5
378(10)
387(10) 12
1.022 10
propan-2-yl tetradecanoate
C17 H34 O2
110-27-0
403(8)
411 12
1.021 10
methyl hexadecanoate
C17 H34 O2
112-39-0
403(1)
412(1) 12
1.021 10
C17 H36
629-78-7
391(11)
399(11) 12
1.021 10
C17 H36 O
1454-85-9
401(8)
409(8) 12
1.020(0.001) 10
chrysene
C18 H12
218-01-9
226(1)
234(1) 12
1.037 10
triphenylene
C18 H12
217-59-4
228(5)
237 12
1.036 10
1,2-benzanthracene
C18 H12
56-55-3
226(0)
234(0) 12
1.037 10
tetracene
C18 H12
92-24-0
225(5)
233 12
1.037 10
1,4-diphenylbenzene
C18 H14
92-94-4
239(2)
247(2) 12
1.035 10
1,3-diphenylbenzene
C18 H14
92-06-8
238(1)
246(0) 12
1.035 10
1,2-diphenylbenzene
C18 H14
84-15-1
238(1)
247(2) 12
1.035 10
triphenylphosphane
C18 H15 P
603-35-0
260(5)
268 12
1.032 10
(2,3-dimethyl-3-phenylbutan-2-yl)benzene
C18 H22
1889-67-4
287(6)
296 12
1.029 10
bis[[[dimethyl(trimethylsilyloxy)silyl]oxy-
CV (2)
dimethylsilyl]oxy]-dimethylsilane
95
heptadecane
heptadecan-1-ol
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
dodecylbenzene
C18 H30
29986-57-0
1,2,3,4,5,6-hexaethylbenzene
C18 H30
1,2,4,5-tetra(propan-2-yl)benzene
CP
γ
353(10)
361(10) 12
1.023 10
604-88-6
371(15)
379(15) 12
1.023 10
C18 H30
635-11-0
356(7)
364(7) 12
1.023 10
1,3,5-tritert-butylbenzene
C18 H30
1460-02-2
358(3)
366(3) 12
1.023 10
(Z)-octadec-9-enoic acid
C18 H34 O2
112-80-1
409(1)
417(1) 12
1.020 10
(E)-octadec-9-enoic acid
C18 H34 O2
112-79-8
392(8)
400 12
1.021 10
dibutyl decanedioate
C18 H34 O4
109-43-3
438(9)
446 12
1.019 10
dihexyl hexanedioate
C18 H34 O4
2091-24-9
392(8)
401 12
1.021 10
C18 H36
112-88-9
405(15)
413(15) 12
1.020 10
1-bromooctadecane
C18 H37 Br
112-89-0
424(8)
432 12
1.020 10
1-nonoxynonane
C18 H38 O
2456-27-1
419(8)
427 12
1.020 10
C18 H38
593-45-3
415(12)
423(12) 12
1.020 10
C18 H38 O
112-92-5
425(8)
433(8) 12
1.019 10
C18 H54 O7 Si8
556-69-4
682(14)
691 12
1.012 10
benzhydrylbenzene
C19 H16
519-73-3
247(5)
256 12
1.034 10
tridecylbenzene
C19 H32
123-02-4
377(12)
386(12) 12
1.022 10
C19 H36 O2
139152-82-2
434(9)
442 12
1.019 10
octadec-1-ene
96
octadecane
octadecan-1-ol
[dimethyl(trimethylsilyloxy)silyl]oxy-
CV (2)
[[[[dimethyl(trimethylsilyloxy)silyl]oxydimethylsilyl]oxy-dimethylsilyl]oxydimethylsilyl]oxy-dimethylsilane
methyl (Z)-octadec-9-enoate
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
CP
γ
C19 H38 O2
27234-05-5
449(1)
457(1) 12
1.019 10
nonadec-1-ene
C19 H38
18435-45-5
420(5)
428(5) 12
1.020 10
nonadecane
C19 H40
629-92-5
438(12)
446(12) 12
1.019 10
C19 H40 O
1454-84-8
441(4)
450(4) 12
1.019 10
1,2-diphenylethenylbenzene
C20 H16
58-72-0
274(5)
283 12
1.030 10
1,2-diphenylethylbenzene
C20 H18
1520-42-9
272(5)
280 12
1.031 10
C20 H30 O4
84-75-3
390(8)
398 12
1.021 10
tetradecylbenzene
C20 H34
1459-10-5
393(3)
402(3) 12
1.021 10
icos-1-ene
C20 H40
3452-07-1
448(13)
456(13) 12
1.018 10
icosane
C20 H42
112-95-8
461(13)
470(13) 12
1.018 10
C20 H42 O
629-96-9
470(10)
478(10) 12
1.017 10
C21 H21 O4 P
78-30-8
367(7)
376 12
1.023 10
C21 H36
2131-18-2
416(3)
424(3) 12
1.020 10
2,3-dihydroxypropyl (9Z)-octadec-9-enoate
C21 H40 O4
111-03-5
511(10)
519 12
1.016 10
methyl icosanoate
C21 H42 O2
1120-28-1
495(1)
503(1) 12
1.017 10
henicosane
C21 H44
629-94-7
478(10)
487 12
1.017 10
benzo[k]tetraphene
C22 H14
53-70-3
276(6)
284 11
1.030 10
C22 H34 O4
3648-21-3
436(9)
444 12
1.019 10
C22 H38
1459-09-2
439(3)
447(3) 12
1.019 10
C22 H42 O4
103-23-1
527(11)
536 12
1.016 10
methyl octadecanoate
nonadecan-1-ol
dihexyl benzene-1,2-dicarboxylate
97
icosan-1-ol
tris(2-methylphenyl) phosphate
pentadecylbenzene
diheptyl benzene-1,2-dicarboxylate
hexadecylbenzene
bis(2-ethylhexyl) hexanedioate
CV (2)
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
dioctyl hexanedioate
C22 H42 O4
123-79-5
butyl octadecanoate
C22 H44 O2
docos-1-ene
CP
γ
530(11)
538 12
1.016 10
123-95-5
515(10)
523 12
1.016 10
C22 H44
1599-67-3
490(1)
498(1) 12
1.017 10
docosane
C22 H46
629-97-0
501(10)
510 12
1.017 10
heptadecylbenzene
C23 H40
14752-75-1
462(4)
470(4) 12
1.018 10
tricosane
C23 H48
638-67-5
524(10)
532 12
1.016 10
coronene
C24 H12
191-07-1
275(6)
284 12
1.030 10
C24 H38 O4
27554-26-3
473(1)
482(0) 12
1.018 10
di-n-octyl phthalate
C24 H38 O4
117-84-0
474(9)
482 12
1.018 10
dioctyl benzene-1,4-dicarboxylate
C24 H38 O4
4654-26-6
477(10)
485 12
1.017 10
2,3-di(nonyl)phenol
C24 H42 O
1323-65-5
513(10)
522 12
1.016 10
octadecylbenzene
C24 H42
4445-07-2
485(4)
493(4) 12
1.017 10
tetracos-1-ene
C24 H48
10192-32-2
536(1)
544(1) 12
1.015 10
tetracosane
C24 H50
646-31-1
547(11)
555 12
1.015 10
C24 H51 N
1116-76-3
564(11)
573 12
1.015 10
tritylbenzene
C25 H20
630-76-2
324(6)
332 12
1.026 10
pentacosane
C25 H52
629-99-2
570(11)
578 12
1.015 10
1,2,2-triphenylethenylbenzene
C26 H20
632-51-9
357(7)
365 12
1.023 10
1,2,2-triphenylethylbenzene
C26 H22
632-50-8
348(0)
356(0) 12
1.024 10
bis(6-methylheptyl)
benzene-1,2-
CV (2)
dicarboxylate
98
N,N-dioctyloctan-1-amine
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
CP
γ
C26 H42 O4
28553-12-0
520(10)
529 12
1.016 10
hexacos-1-ene
C26 H52
18835-33-1
582(1)
590(1) 12
1.014 10
hexacosane
C26 H54
630-01-3
593(12)
601 12
1.014 10
C27 H46 O
57-88-5
590(12)
598 12
1.014 10
C27 H56
593-49-7
615(12)
624 12
1.014 10
C28 H46 O4
89-16-7
564(0)
573(0) 12
1.015 10
octacos-1-ene
C28 H56
18835-34-2
628(1)
636(1) 12
1.013 10
octacosane
C28 H58
630-02-4
639(13)
647 12
1.013 10
C29 H50 O
83-46-5
552(11)
560 12
1.015 10
C29 H60
630-03-5
661(13)
670 12
1.013 10
C30 H50 O4
3648-20-2
614(12)
623 12
1.014 10
triacont-1-ene
C30 H60
18435-53-5
674(1)
682(1) 12
1.012 10
2,6,10,15,19,23-hexamethyltetracosane
C30 H62
111-01-3
678(14)
686 12
1.012 10
triacontane
C30 H62
638-68-6
684(14)
693 12
1.012 10
bis(7-methyloctyl)
benzene-1,2-
CV (2)
dicarboxylate
(3β )-cholest-5-en-3-ol
heptacosane
bis(8-methylnonyl)
benzene-1,2-
dicarboxylate
99
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)5-ethyl-6-methylheptan-2-yl]-10,13dimethyl-2,3,4,7,8,9,11,12,14,15,16,17dodecahydro-1H-cyclopenta[a]phenanthren3-ol
nonacosane
diundecyl benzene-1,2-dicarboxylate
B(T)
B’(T)
Molecule
Formula
CAS
CV (1)
dotriacontane
C32 H66
544-85-4
730(15)
CV (2)
CP
γ
738 12
1.011 10
B(T)
B’(T)
100
Errors in experimental data
Table S2 gives an overview of all the problems we encountered along with a possible reason. We
hope this information is useful for sanitizing the databases since these database are crucial tools
for our understanding of chemistry. We would also welcome feedback on this list.
101
Table S2: Suspected experimental errors including some difficult cases for standard thermochemistry tools.
Molecule
4-hydroxy-4-methylpentan-
Property
Value
∆ f H0
-545.8 12 kJ/mol
2-one
ethyl hydrogen sulfate
Reason
Value is 80 kJ/mol lower than Dippr which is closer
to experiment
∆ f H0
-809.7 9 kJ/mol
Value 120 kJ/mol lower than the one from Dippr (687.5) which is closer to calculations
(Z)-but-2-enoic acid
∆ f H0
-289.0 9 kJ/mol
Value 60 kJ/mol higher than the from Yaws (-354.5)
which is closer to calculations
2-methoxyethanol
∆ f H0
-434.0 12 kJ/mol
Value 60 kJ/mol lower than then one from Dippr (-
102
370.6) which is closer to calculations
boron nitride
∆ f H0
477.0 12 kJ/mol
Value much higher than the one from Handbook of
chemistry and physics (-647.5) which is closer to
computed values
zinc sulfide
∆ f H0
-58.6 9 kJ/mol
Probably issues with treatment of Zn in approximative model calculations
zinc oxide
∆ f H0
-123.0 9 kJ/mol
Probably issues with treatment of Zn in approximative model calculations
1-methyl-2-pyrrolidinethione
∆ f H0
-195.5 9 kJ/mol
Probably something wrong with calculations as 1methyl-2-pyrrolidinone has similar value (-200)
Molecule
perchloric acid
Property
Value
∆ f H0
-129.3 9 kJ/mol
Reason
High inner polarization effect may lead to incorrect
calculations
thiothionyl fluoride
∆ f H0
-401.4 12 kJ/mol
Value 100 kJ/mol lower than for difluorodisulfane
with the same formula and which is closer to calculations
phosphoric acid
∆ f H0
-1195.0 9 kJ/mol
High inner polarization effect may lead to incorrect
calculations similar to perchloric acid
methanesulfonyl chloride
∆ f H0
-858.6 9 kJ/mol
Suspect value, seems way too low, maybe the copyist
103
put an 8 instead of a 3?
ethanesulfonyl chloride
∆ f H0
-885.6 9 kJ/mol
Suspect value, seems way too low, maybe the copyist
put an 8 instead of a 3?
potassium hydroxide
∆ f H0
-304.6 9 kJ/mol
Value 70 kJ/mol lower than other value that is close
to calculations
1,1,2-trifluoroethane
∆ f H0
-730.7 9 kJ/mol
Value 60 kJ/mol lower than the one from Yaws (669.4) that is closer to calculations
1,1,2-trifluoroethane
∆ f H0
-730.7 11 kJ/mol
Value 60 kJ/mol lower than the one from Yaws (669.4) that is closer to calculations
Molecule
1,1,2,2,3-pentafluoropropane
Property
Value
∆ f H0
-564.0 9 kJ/mol
Reason
Value 530 kJ/mol higher than the one from Yaws (1099.8 kJ/mol) that is closer to calculations
1,1,1,3,3-pentafluoropropane
∆ f H0
-1099.8 12 kJ/mol Value 74 kJ/mol higher than the one from Dippr (1174 kJ/mol) that is closer to calculations
1,1,1,3,3,3-
∆ f H0
-1299.4 12 kJ/mol Value 69 kJ/mol higher than Dippr (-1368) which is
hexafluoropropane
1,1,1,2,2,3,3,3-
closer to calculations
∆ f H0
-1703.2 12 kJ/mol Value is 81 kJ/mol higher than Dippr (-1784.7) and
octafluoropropane
the Handbook (-1783.2) which are closer to calcula-
104
tions
methylsulfinylmethane
∆ f H0
-209.2 12 kJ/mol
Value is 58 kJ/mol lower than the Handbook which is
close to calculations
1,1,2-trifluoro-2-
∆ f H0
-1521.0 9 kJ/mol
(trifluoromethoxy)ethene
Value
much
lower
than
for
1,1,1,3,3,3-
hexafluoropropan-2-one (-1460 kJ/mol) with the
same formula but that should intuituvely be more
stable
iron oxide
∆ f H0
251.0 12 kJ/mol
Probably issues with treatment of Fe in approximative
model calculations
Molecule
iron sulfide
Property
Value
∆ f H0
370.8 12 kJ/mol
Reason
Probably issues with treatment of Fe in approximative
model calculations
nickel sulfide
∆ f H0
357.4 12 kJ/mol
Probably issues with treatment of Ni in approximative
model calculations
2-methylprop-2-enenitrile
∆ f H0
98.0 12 kJ/mol
Value
50-60
kJ/mol
lower
than
for
e.g.vinylacetonitrile (157.8)
methanal
∆ f H0
-138.6 9 kJ/mol
Value is 30 kJ/mol lower than Handbook which is
much closer to calculations
105
tetramethylsilane
∆ f H0
-286.6 12 kJ/mol
Value from the inorganic tables in Yaws’ is over 50
kJ/mol lower than the organic tables for the same
molecule, which is similar to other sources
2,2,2-trichloroacetyl chloride
∆ f H0
-305.9 12 kJ/mol
Value is 65 kJ/mol lower than Handbook and Dippr
which are close to calculations
acetic acid
∆ f H0
-455.1 9 kJ/mol
Value is 23 kJ/mol lower than both Handbook and
Yaws which are closer to calculations
1,3-dichlorobut-2-ene
∆ f H0
-32.9 12 kJ/mol
Value is 47 kJ/mol higher than Dippr which is closer
to calculations
Molecule
propyl formate
Property
Value
∆ f H0
-462.7 11 kJ/mol
Reason
Value is 55 kJ/mol lower than Yaws which is closer to
calculations
∆ f H0
1,1,2-trichloro-1,2,2-
-716.8 11 kJ/mol
trifluoro-ethane
to calculations
∆ f H0
1,1,2-trichloro-1,2,2-
-705.8 12 kJ/mol
trifluoro-ethane
ethyl
Value is 43 kJ/mol higher than Dippr which is closer
Value is 54 kJ/mol higher than Dippr which is closer
to calculations
(2S)-2-
∆ f H0
-589.7 9 kJ/mol
∆ f H0
-159.9 12 kJ/mol
hydroxypropanoate
106
2-tert-butyldisulfanyl-2methylpropane
ethyl benzoate
Value is 42 kJ/mol lower than both Handbook and
Dippr which are closer to calculations
∆ f H0
-284.0 12 kJ/mol
Value is 42 kJ/mol higher than Dippr which is closer
to calculations
acrylamide
∆ f H0
-170.0 12 kJ/mol
Value is 40 kJ/mol lower than Handbook which is
closer to calculations
1,2-dichloro-1,1,2,2-
∆ f H0
-900.4 12 kJ/mol
tetrafluoroethane
1-chloro-1,2,2trifluoroethene
Value is 37 kJ/mol higher than Handbook which is
closer to calculations
∆ f H0
-555.3 9 kJ/mol
Value is 50 kJ/mol lower than both Handbook and
Yaws which are closer to calculations
Molecule
(2-hydroxyethoxy)ethan-2-ol
Property
Value
∆ f H0
-571.2 11 kJ/mol
Reason
Value is 20 kJ/mol lower than Dippr which is closer
to calculations
2-aminopentanedioic acid
∆ f H0
-847.4 9 kJ/mol
Value is 23 kJ/mol lower than Yaws which is closer to
calculations
1,2,3,4,5,6-
∆ f H0
-105.7 12 kJ/mol
hexamethylbenzene
trimethylalumane
Value is 28 kJ/mol lower than Dippr which is closer
to calculations
∆ f H0
-94.5 9 kJ/mol
Value is 20 kJ/mol lower than handbook which is
closer to calculations
107
(2R)-1-aminopropan-2-ol
∆ f H0
-219.3 12 kJ/mol
Value uncertain as 20 kJ/mol higher than another
value from the same reference which is closer to calculations
pentan-1-ol
∆ f H0
-312.1 12 kJ/mol
Value uncertain as 12 kJ/mol lower than another value
from the same reference and 17 kJ/mol lower than
both Dippr and Handbook which are closer to calculations
bromine fluoride
∆ f H0
-93.8 11 kJ/mol
Value is 35 kJ/mol lower than Yaws which is closer to
calculations
Molecule
trichloro(fluoro)methane
Property
Value
∆ f H0
-268.3 11 kJ/mol
Reason
Value is 20 kJ/mol higher than both Yaws and Dippr
which are closer to calculations
N,N-diethylaniline
∆ f H0
62.1 12 kJ/mol
Value is 22 kJ/mol higher than Dippr which is closer
to calculations
quinoline
∆ f H0
222.3 12 kJ/mol
Value is 22 kJ/mol higher than Handbook which is
closer to calculations
ethyl 3-oxobutanoate
∆ f H0
-560.0 12 kJ/mol
Value is 21 kJ/mol higher than Dippr which is closer
to calculations
108
2-tert-butylsulfanyl-2-
∆ f H0
-165.8 12 kJ/mol
methylpropane
methyl hexanoate
Value is 22 kJ/mol higher than both Dippr and Handbook which are closer to calculations
∆ f H0
-527.0 12 kJ/mol
Value is 35 kJ/mol lower than Handbook which is
closer to calculations
methyl octanoate
∆ f H0
-560.2 12 kJ/mol
Value is 25 kJ/mol lower than Handbook which is
closer to calculations
methyl pentanoate
∆ f H0
-507.0 12 kJ/mol
Value is 36 kJ/mol lower than Handbook which is
closer to calculations
phenylmethanamine
∆ f H0
62.2 9 kJ/mol
Value is 32 kJ/mol lower than Handbook which is
closer to calculations
Molecule
phenylmethanamine
Property
Value
∆ f H0
62.2 12 kJ/mol
Reason
Value is 32 kJ/mol lower than Handbook which is
closer to calculations
methyl decanoate
∆ f H0
-595.3 12 kJ/mol
(3E)-2-methylpenta-1,3-
∆ f H0
74.4 12 kJ/mol
diene
(3E)-2-methylpenta-1,3-
to calculations
∆ f H0
65.7 12 kJ/mol
diene
(3E)-1,3-hexadiene
Value is 30 kJ/mol higher than Dippr which is closer
Value is 22 kJ/mol higher than Dippr which is closer
to calculations
∆ f H0
75.5 12 kJ/mol
Value is 22 kJ/mol higher than Dippr which is closer
109
to calculations
(3E)-1,3-hexadiene
∆ f H0
74.4 12 kJ/mol
Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(3E)-1,3-hexadiene
∆ f H0
75.5 12 kJ/mol
Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(3E)-1,3-hexadiene
∆ f H0
74.4 12 kJ/mol
Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(2E,4E)-hexa-2,4-diene
∆ f H0
74.4 12 kJ/mol
Value uncertain as 30 kJ/mol higher than another
value from the same reference which is closer to calculations
Molecule
(1S,2R)-1,2,4-
Property
Value
∆ f H0
-188.7 12 kJ/mol
trimethylcyclopentane
trichloro(methyl)germane
Reason
Value is 30 kJ/mol lower than Dippr which is closer
to calculations
∆ f H0
-339.0 9 kJ/mol
Value is a prediction from the year 1969 and way off
from modern calculations
(E)-1,4-dichlorobut-2-ene
∆ f H0
-32.9 12 kJ/mol
Value uncertain as 34 kJ/mol higher than another
value from the same reference which is closer to calculations
2,2-dimethylpropane-1,3-diol
∆ f H0
-447.0 12 kJ/mol
Value is 28 kJ/mol higher than Dippr which is closer
110
to calculations
white phosphor
∆ f H0
316.4 12 kJ/mol
Value is 258 kJ/mol higher than Handbook which is
closer to calculations
white phosphor
∆ f H0
316.5 9 kJ/mol
Value is 258 kJ/mol higher than Handbook which is
closer to calculations
white phosphor
∆ f H0
316.5 11 kJ/mol
Value is 258 kJ/mol higher than another value from
same reference which is closer to calculations
thiourea
∆ f H0
-25.0 9 kJ/mol
Value is 48 kJ/mol lower than Handbook which is
closer to calculations
Molecule
trichloro(methyl)silane
Property
Value
∆ f H0
-528.9 11 kJ/mol
Reason
Handbook is quite different from Yaws and Dippr
which are closer to calculations.
trichloro(methyl)silane
∆ f H0
-528.9 12 kJ/mol
Yaws has two different values, one in the inorganic table and one in the organic table. The first one is quite
different from Dippr which is closer to calculations..
3,5-dimethylaniline
S0
218.6 12 J/mol K
Value more than 100 J/mol K lower than either N,Ndimethylaniline or 2,4,6-trimethylpyridine with the
same formula and which is close to calculations
111
2,4-dimethylaniline
S0
224.7 12 J/mol K
Value more than 100 J/mol K lower than either N,Ndimethylaniline or 2,4,6-trimethylpyridine with the
same formula and which is close to calculations
2,6-dimethylaniline
S0
230.0 12 J/mol K
Value more than 100 J/mol K lower than either N,Ndimethylaniline or 2,4,6-trimethylpyridine with the
same formula and which is close to calculations
N-ethylaniline
S0
264.7 12 J/mol K
Value more than 100 J/mol K lower than either N,Ndimethylaniline or 2,4,6-trimethylpyridine with the
same formula and which is close to calculations
1,2,3-trichloropropane
S0
269.6 12 J/mol K
Value seems incompatible with the DeltaSform
Molecule
Property
Value
Reason
1-chloro-2-methylpropane
S0
286.8 12 J/mol K
Value seems incompatible with the DeltaSform
methylsulfinylmethane
S0
224.7 12 J/mol K
Value seems incompatible with the DeltaSform
methanesulfonic acid
S0
191.0 12 J/mol K
The value seems exteremely low
methanesulfonic acid
S0
189.0 9 J/mol K
The value seems exteremely low
tetramethoxysilane
S0
415.6 9 J/mol K
The value seems exteremely low
1,1,2-trimethylcyclopropane
S0
229.2 12 J/mol K
Value much lower than e.g.
(1R,2S)-1-ethyl-2-
methylcyclopropane (364.4) with the same formula
1-bromo-2-methylpropane
S0
255.5 12 J/mol K
Value much lower then for 2-bromo-2-methylpropane
112
(332)
2-methyltetrahydrofuran
S0
249.0 12 J/mol K
Value about 70-100 J/mol K lower than other
molecules with the same formula like cyclopentanol
oxane
S0
233.7 9 J/mol K
Value about 70-100 J/mol K lower than other
molecules with the same formula like cyclopentanol
morpholine
S0
232.0 9 J/mol K
Value more than 100 J/mol K lower than other
molecules with the same formula like N,Ndimethylacetamide
Molecule
morpholine
Property
Value
S0
232.5 12 J/mol K
Reason
Value more than 100 J/mol K lower than other
molecules with the same formula like N,Ndimethylacetamide
S0
perchloric acid
181.9 9 J/mol K
High inner polarization effect may lead to incorrect
calculations
S0
pyrazine
444.9 9 J/mol K
Experimental value might be wrong as molecules
whose structure is similar to pyrazine have much
lower S0, e.g. pyrimidine.
113
dimethyl
benzene-1,2-
S0
661.6 12 J/mol K
dicarboxylate
Three calculations for similar molecules with formula
C10H10O4 all yield similar results, 170 kJ/mol lower
than the experimental value, suggesting the experimental value may be wrong
1,2-oxazole
S0
371.9 9 J/mol K
Value is 100 J/mol K higher than for isoxazole with
same formula and similar structure
furan-2-ylmethanol
S0
408.2 12 J/mol K
Value is 100 J/mol K higher than for 2-methylfuran
and 3-methylfuran with same formula and similar
structure
Molecule
(2Z)-4,4-dimethylpent-2-ene
Property
Value
S0
253.8 12 J/mol K
Reason
Value is about 80 J/mol K lower than all other
molecules with the same formula
(1S,2S)-1,2,4-
S0
332.5 12 J/mol K
trimethylcyclopentane
Value about 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
(1R,2R,3S)-1,2,3-
S0
332.5 12 J/mol K
trimethylcyclopentane
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl-
114
2-methylcyclopentane
(1R,3R)-1,2,3-
S0
332.5 12 J/mol K
trimethylcyclopentane
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
(1R,2S,3S)-1,2,3trimethylcyclopentane
S0
332.5 12 J/mol K
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
Molecule
(1R,2S,4R)-1,2,4-
Property
Value
S0
332.5 12 J/mol K
trimethylcyclopentane
Reason
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
(1S,2R)-1,2,4-
S0
332.5 12 J/mol K
trimethylcyclopentane
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
115
(1S,2S)-1,2,4-
S0
332.5 12 J/mol K
trimethylcyclopentane
One of six isomers that have exactly the same entropy
which is however 50-80 J/mol K lower than similar
molecules like propylcyclopentane, (1S,2R)-1-ethyl2-methylcyclopentane
1-methyl-1-
S0
525.7 12 J/mol K
propylcyclopentane
Over 100 J/mol K higher than four isomers of 1methyl-2-propylcyclopentane (that suspiciously all
have the same value at 413.8)
1-methyl-1-(propan-2yl)cyclopentane
S0
516.2 12 J/mol K
Over 100 J/mol K higher than four isomers of 1methyl-2-propylcyclopentane with the same formula
(that suspiciously all have the same value at 413.8)
Molecule
1,1-diethylcyclopentane
Property
Value
S0
525.7 12 J/mol K
Reason
Over 100 J/mol K higher than four isomers of 1methyl-2-propylcyclopentane with the same formula
(that suspiciously all have the same value at 413.8)
2-(2-methoxyethoxy)ethanol
S0
573.8 12 J/mol K
Value 150 J/mol K higher than computed, and most
likely incompatible with the other thermodynamic parameters
1,1,2,3,3,3-hexafluoroprop-1-
S0
491.8 12 J/mol K
ene
Value
100
kJ/mol
higher
than
for
e.g.hexafluoropropane with almost the same for-
116
mula (2 additional H) and which is closer to
calculations
1,1,2,3,3,3-hexafluoroprop-1-
S0
483.0 9 J/mol K
ene
Value
100
kJ/mol
higher
than
for
e.g.hexafluoropropane with almost the same formula (2 additional H) and which is closer to
calculations
(2S,5R)-2,5-
S0
245.6 12 J/mol K
dimethyltetrahydrofuran
2,2-dimethylpropanal
Value at least 100 J/mol K lower than molecules with
the same formula such as cyclohexanol (352.9)
S0
301.2 12 J/mol K
Value 40-70 J/mol K lower than molecules with the
same formula (e.g. 2-methylbutanal 367.2 J/mol K)
Molecule
2,4,6-trimethyl-1,3,5-
Property
Value
S0
337.5 9 J/mol K
trioxane
Reason
Value at least 100 J/mol K lower than molecules
with the same formula such as 2-ethoxyethyl acetate
(492.3)
2,4,6-trimethyl-1,3,5-
S0
338.3 12 J/mol K
trioxane
Value at least 100 J/mol K lower than molecules
with the same formula such as 2-ethoxyethyl acetate
(492.3)
2-isocyano-2-methylpropane
S0
420.0 12 J/mol K
Value at least 50 J/mol K higher than molecules with
the same formula such as pentanenitrile (366)
117
2-isocyanopropane
S0
399.9 12 J/mol K
Value at least 80 J/mol K higher than molecules
with the same formula such as 2-methylpropanenitrile
(313)
1,1,1,2,2-pentafluoro-2-
S0
480.7 9 J/mol K
methoxyethane
Value at least 100 J/mol K higher than calculation
for this molecule and for 2-(difluoromethoxy)-1,1,1trifluoroethane (386.8) with the same formula
(2R)-2-ethyl-1,1dimethylcyclopentane
S0
483.3 12 J/mol K
One of four isomers that have exactly the same entropy which is however about 70 J/mol K higher than
calculated values
Molecule
(3R)-3-ethyl-1,1-
Property
Value
S0
483.3 12 J/mol K
dimethylcyclopentane
Reason
One of four isomers that have exactly the same entropy which is however about 70 J/mol K higher than
calculated values
(1R,2S)-1-ethyl-1,2-
S0
483.3 12 J/mol K
dimethylcyclopentane
One of four isomers that have exactly the same entropy which is however about 70 J/mol K higher than
calculated values
(1R,2R)-1-ethyl-1,2-
S0
483.3 12 J/mol K
dimethylcyclopentane
One of four isomers that have exactly the same entropy which is however about 70 J/mol K higher than
118
calculated values
(1S,2R,4S)-4-ethyl-1,2-
S0
371.4 12 J/mol K
dimethylcyclopentane
One of two isomers that have exactly the same entropy which is however about 40 J/mol K lower than
calculated values
(1S,2R,4R)-4-ethyl-1,2-
S0
371.4 12 J/mol K
dimethylcyclopentane
One of two isomers that have exactly the same entropy which is however about 40 J/mol K lower than
calculated values
(2R,3S)-butane-2,3-diol
S0
418.7 12 J/mol K
40 J/mol K higher than other isomers like (2S,3S)butane-2,3-diol
Molecule
butane-2,3-diol
Property
Value
S0
418.7 12 J/mol K
Reason
40 J/mol K higher than other isomers like (2S,3S)butane-2,3-diol
3-ethylcyclopent-1-ene
S0
394.6 12 J/mol K
40 J/mol K higher than isomer 1-ethylcyclopent-1-ene
(355) and 30 J/mol K higher than dimethylcyclopent1-ene isomers
4-ethylcyclopent-1-ene
S0
418.8 12 J/mol K
60 J/mol K higher than isomer 1-ethylcyclopent-1-ene
(355) and 50 J/mol K higher than dimethylcyclopent1-ene isomers
119
4,4-dimethylcyclopent-1-ene
S0
394.6 12 J/mol K
40 J/mol K higher than isomer 1-ethylcyclopent1-ene (355) and 30 J/mol K higher than other
dimethylcyclopent-1-ene isomers
pent-2-yne
S0
305.0 12 J/mol K
25 J/mol K lower than pent-1-yne (330.12) or pentadienene isomers which intuitively should have lower
S0
2-methylprop-2-enenitrile
S0
224.2 12 J/mol K
Value 80 J/mol K lower than for e.g.vinylacetonitrile
(304)
(2Z)-3,4,4-trimethylpent-2ene
S0
471.9 12 J/mol K
Value
60
higher
than
similar
(2E)-3,4,4-
trimethylpent-2-ene (411.5) and than calculations
Molecule
2,2,4,4-tetramethylpentan-3-
Property
Value
S0
537.9 12 J/mol K
one
Reason
Value 30-40 J/mol K higher than molecules
with greater intrinsic flexibility such as 2,6dimethylheptan-4-one (509) and 50 J/mol K higher
than calculation
2-hydroxyacetaldehyde
S0
272.3 9 J/mol K
Value 15 J/mol K lower than molecules with the same
formula but lower intrinsic flexibility (acetic acid,
283.5 J/mol K)
1,3-dihydro-2-benzofuran
S0
183.1 9 J/mol K
Value 200 J/mol K lower than molecules with the
120
same formula and similar structure
isocyanomethane
S0
474.6 12 J/mol K
Value is an estimate that is 230 J/mol K higher than
then one from the Handbook that is identical to calculations
2-methyl-1-benzothiophene
S0
499.4 9 J/mol K
Value is 195 J/mol K higher than structurally similar
2-methyl-1-benzofuran (302-304)
methylimino(oxo)methane
S0
195.5 9 J/mol K
Value is 75 J/mol K lower than the one from Yaws’
that is closer to calculations
Molecule
methylsulfanylethane
Property
Value
S0
205.7 12 J/mol K
Reason
Both propane-1-thiol and propane-2-thiol with the
same formula and amount of flexibility have S0 larger
than 300
propane-1,3-diol
S0
303.0 12 J/mol K
Value is 55 J/mol K lower than Dippr which is close
to calculations
(2R)-2-chlorobutane
S0
330.9 12 J/mol K
Value is uncertain according to reference and same
reference has another value that is 30 J/mol K higher
1,1,1,3,3-pentafluoropropane
S0
234.2 9 J/mol K
Value 150 J/mol K lower than Yaws which is close to
121
calculations
N,N-diethylaniline
S0
386.6 9 J/mol K
Value 75 J/mol K lower than Yaws which is close to
calculations
N-propylpropan-1-amine
S0
320.0 9 J/mol K
Value is 110 J/mol K lower than Yaws which is close
to calculations
(4S)-2-methylpentane-2,4-
S0
457.5 12 J/mol K
diol
3-methylbutanoic acid
Value is 49 J/mol K higher than Dipper which is close
to calculations
S0
431.1 12 J/mol K
Value is 41 J/mol K higher than Dipper which is close
to calculations
Molecule
Property
Value
methanal
S0
249.0 9 J/mol K
Reason
Value is 30 J/mol K higher than Yaws and the Handbook which are close to calculations
pentane-2,4-dione
S0
404.4 12 J/mol K
Value is 41 J/mol K higher than Dipper which is close
to calculations
2-tert-butyldisulfanyl-2-
S0
571.4 12 J/mol K
methylpropane
ethyl 3-oxobutanoate
Value is 71 J/mol K higher than Dipper which is close
to calculations
S0
485.8 12 J/mol K
Value is 43 J/mol K higher than Dipper which is close
to calculations
122
bromine monoxide
S0
290.8 12 J/mol K
Value is 58 J/mol K higher than Dipper which is close
to calculations
1,1,2-trimethylcyclopentane
S0
444.4 12 J/mol K
Value is 57 J/mol K higher than Dipper which is close
to calculations
1,1,3-trimethylcyclopentane
S0
444.4 12 J/mol K
Value is 57 J/mol K higher than Dipper which is close
to calculations
(2E)-4,4-dimethylhex-2-ene
S0
465.0 12 J/mol K
Value is uncertain according to reference and same
reference has another value that is 60 J/mol K higher
1,3-dichlorobut-2-ene
S0
411.2 12 J/mol K
Value is 58 J/mol K higher than Dipper which is close
to calculations
Molecule
4-methylaniline
Property
Value
S0
389.6 12 J/mol K
Reason
Value is 43 J/mol K higher than Dipper which is close
to calculations
N-propan-2-ylpropan-2-
S0
450.6 12 J/mol K
amine
propane-1,2-diol
Value is 39 J/mol K higher than Dipper which is close
to calculations
S0
352.0 9 J/mol K
Value 38 J/mol K higher than Yaws which is close to
calculations
2,4,4-trimethylpent-1-ene
S0
444.1 12 J/mol K
Value is 38 J/mol K higher than Dipper which is close
to calculations and it is uncertain as the same refer-
123
ence has another value that is 38 J/mol K lower
acetic acid
S0
312.3 12 J/mol K
Value is 30 J/mol K higher than Dippr and the Handbook which are close to calculations
3-methylaniline
S0
323.6 12 J/mol K
Value is 30 J/mol K lower than both Dippr and the
Handbook which are close to calculations, and than
2-methylaniline ( 350)
(2E)-3,4,4-trimethylpent-2-
S0
444.1 12 J/mol K
ene
(2E)-5,5-dimethylhex-2-ene
Value is uncertain according to reference and same
reference has another value that is 32 J/mol K higher
S0
377.2 12 J/mol K
Value about 70 J/mol K lower than other dimethylhexene compounds
Molecule
Property
Value
Reason
white phosphor
S0
163.1 9 J/mol K
Value is about 120 lower than the correct one
white phosphor
S0
163.2 12 J/mol K
Value is about 120 lower than the correct one
white phosphor
S0
163.2 11 J/mol K
Value is about 120 lower than the correct one
5,5-dimethylhex-1-ene
S0
393.9 12 J/mol K
Value about 60 J/mol K lower than other dimethylhexene compounds
propane-1,2,3-triol
S0
397.2 12 J/mol K
Value about 40 and 90 J/mol K higher than propane1,3-diol and propane-1,2-diol with similar structures
ethyl hydrogen sulfate
S0
335.1 12 J/mol K
Value is 25 J/mol K lower than Dippr and even lower
124
than calculations
butane-1,2-diol
S0
406.5 9 J/mol K
Value is 34 J/mol K higher than Yaws which is really
close to calculations
2,2-dimethylpropan-1-ol
S0
401.2 12 J/mol K
Value is 31 J/mol K higher than Dippr which still is
higher than calculations
2-methoxyphenol
S0
350.4 9 J/mol K
Value is 49 J/mol K lower than Yaws and 29 J/mol K
lower than calculations
propane-1,2,3-triol
S0
408.3 9 J/mol K
Value about 50 and 100 J/mol K higher than propane1,3-diol and propane-1,2-diol with similar structures
Simulation Results per Property
Table S3: Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 )
values according to y = ax. Uncertainties in the calculation results are used as weights in the
fit. Number of quantum calculations Nqn and the number of experimental data points Nexp .
Root mean square deviation (RMSD, J/mol K) from experimental values, average relative
deviation in % and the coefficient of determiniation R2 are given.
Source
CBS-QB3
G2
G3
G4
W1BD
W1U
Nqm
2123
2039
2042
2009
775
672
Nexp
1294
1303
1299
1273
460
396
a
RMSD
0.96
22.6
0.94
27.5
0.94
27.4
0.96
22.1
0.98
12.4
0.98
11.5
125
% Dev.
4
6
6
4
3
3
R2
96.3%
95.9%
96.0%
96.2%
95.2%
95.3%
Standard Entropy in the gas phase
126
Table S4: Standard Entropy (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a relative tolerance
of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental problem cases are also
marked in italic red.
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
(E)-difluorodiazene
N2 F2
263 12
261
258
258
261
261
261
(Z)-difluorodiazene
N2 F2
260 12
263
259
259
262
263
263
FO
211
211
211
211
211
211
aluminium bromide oxide
AlBrO
256
253
254
255
aluminium tribromide
AlBr3
364
359
360
363
aluminium chloride oxide
AlClO
244
242
242
244
257
257
trichloroalumane
AlCl3
314
311
311
313
313
313
aluminium fluoride oxide
AlFO
233
229
229
231
188
188
trifluoroalumane
AlF3
277 11
278
275
275
278
278
278
trichloroarsane
AsCl3
327 11
329
321
322
329
trifluoroarsane
AsF3
289 11
291
285
286
oxygen monofluoride
349 12
127
315±1 12
beryllium bromide chloride
BeBrCl
254
252
254
254
beryllium bromide fluoride
BeBrF
242
240
242
241
beryllium dibromide
BeBr2
260
255
260
260
beryllium chloride fluoride
BeClF
230
230
230
230
245
245
beryllium dichloride
BeCl2
245
245
245
245
245
245
252 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
beryllium difluoride
BeF2
228 12
213
212
212
220
221
221
beryllium oxide
BeO
198 12
197
197
197
197
197
197
beryllium selenide
BeSe
222
222
222
222
beryllium sulfide
BeS
210 12
210
210
210
210
210
210
oxo-oxoboranyloxy-borane
B2 O3
282±3 11
291
289
289
291
BN
212±1 11
197
197
197
197
197
197
270
267
267
269
269
269
boron nitride
128
tetrafluoroborate
BF4−
tribromoborane
BBr3
324 11
325
322
322
324
trichloroborane
BCl3
290 11
290
287
287
290
290
290
trifluoroborane
BF3
254 11
255
253
253
254
255
255
boron phosphide
BP
211
210
210
211
211
211
bromine chloride
BrCl
240 11
240
239
239
240
bromine fluoride
BrF
229 11
229
228
228
229
molecular bromine
Br2
245±1 11
240
238
239
240
bromine pentafluoride
BrF5
322±2 11
334
314
314
325
bromo(trifluoro)silane
BrF3 Si
330
325
325
329
calcium bromide chloride
CaBrCl
317
303
311
calcium bromide fluoride
CaBrF
230
243
250
256
calcium bromide
CaBr2
272
238
269
270
315 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
calcium chloride fluoride
CaClF
219
282
240
calcium chloride
CaCl2
290 12
297
282
287
calcium fluoride
CaF2
274 12
274
262
273
calcium oxide
CaO
220 12
219
calcium selenide
CaSe
calcium sulfide
CaS
chlorine fluoride
249
219
219
129
245
246
245
244
233 12
232
234
232
232
ClF
218 11
218
217
217
218
218
218
chlorine oxide
ClO
227 11
221
221
221
221
221
221
molecular chlorine
Cl2
223 11
217
216
216
217
217
217
SiClF3
309 12
308
304
304
307
308
308
difluorosilicon
F2 Si
253 11
257
256
256
257
257
257
N-oxonitramide
N2 O3
311±4 11
299
290
290
298
299
299
fluorine azide
FN3
268
265
265
268
268
268
196
196
213
213
chloro(trifluoro)silane
F2
203 11
197
196
196
196
oxogermanium
GeO
224 11
224
224
223
224
selenoxogermanium
GeSe
248
247
247
248
sulfanylidenegermanium
GeS
232±2 11
236
235
235
236
lithium bromide
LiBr
224 12
224
224
225
224
lithium chloride
LiCl
213 12
213
213
213
213
molecular fluorine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
200
200
219
219
S0 (J/mol K)
lithium fluoride
LiF
lithium potassium
lithium sodium
200 12
130
200
200
200
200
KLi
229
230
230
229
LiNa
219
220
220
219
magnesium bromide chloride
BrClMg
244
243
244
243
magnesium bromide fluoride
BrFMg
242
239
241
241
magnesium dibromide
MgBr2
279
276
279
278
magnesium chloride fluoride
ClFMg
224
222
222
222
265
265
magnesium dichloride
MgCl2
277 12
257
256
256
255
266
266
magnesium difluoride
MgF2
257 12
233
231
231
231
242
242
magnesium oxide
MgO
213 12
213
213
213
224
213
213
magnesium selenide
MgSe
237
237
237
237
magnesium sulfide
MgS
225
225
225
225
225
225
nitrate
NO3−
251
250
250
251
205
205
205
205
223
222
222
223
301 12
225 12
211 11
nitric oxide
NO
azanylidynearsane
AsN
nitrogen dioxide
NO2
240 11
240
239
239
molecular nitrogen
N2
192±1 11
186
185
azanylidynephosphane
NP
211 11
211
211
sulfidonitrogen
NS
217
251
205
205
240
240
240
185
186
186
186
211
211
211
211
217
217
217
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
131
nitrogen trichloride
Cl3 N
297 9
299
291
291
298
298
298
nitrogen trifluoride
NF3
261 11
261
257
257
260
261
261
nitrosyl bromide
BrNO
274±1 11
273
272
272
273
nitrosyl chloride
NClO
262 11
262
260
260
261
261
261
nitrosyl fluoride
FNO
248±1 11
248
245
245
247
248
248
nitrous oxide
N2 O
220 11
220
218
218
219
219
219
nitryl fluoride
FNO2
260 11
265
261
261
264
264
264
nitryl chloride
ClNO2
272 11
278
273
273
278
278
molecular oxygen
O2
205 11
199
199
199
199
199
199
ozone
O3
239 11
238
236
236
238
238
238
265
261
261
264
282
275
275
280
279
279
O4 P−−−
281
277
277
281
281
281
arsenic monophosphide
AsP
235
234
234
235
hexafluorophosphate
F6 P−
331
321
321
326
327
327
trichlorophosphane
PCl3
312±1 11
314
308
308
313
trifluorophosphane
PF3
273 11
275
271
271
274
274
274
phosphorus(V) oxychloride
Cl3 OP
325±1 11
336
328
328
335
335
335
phosphorus(V) oxyfluoride
PF3 O
285 11
288
284
284
287
286
286
perchlorate
ClO4−
perchloryl fluoride
ClFO3
phosphate
279 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
potassium bromide
KBr
251±1 12
250
250
251
250
potassium chloride
KCl
239 11
239
240
239
239
potassium fluoride
KF
227 12
225
226
225
225
potassium lithium oxide
KLiO
264
267
selenium dioxide
O2 Se
263
261
260
263
selenium oxide sulfide
OSSe
281
279
278
281
132
silicon monosulfide
SiO
224 11
224
223
223
224
224
224
oxoniumylidynesilanide
SiO
211±1 11
211
211
211
211
211
211
sodium bromide
NaBr
241 11
241
241
241
241
sodium chloride
NaCl
230 12
230
230
230
229
230
230
sodium fluoride
NaF
217±1 12
217
216
216
216
217
217
257
257
sodium lithium oxide
LiNaO
255
254
sodium potassium oxide
KNaO
279
282
sulfate
O4 S−−
265
262
262
265
264
264
sulfur dioxide
SO2
248 11
248
247
247
248
248
248
fluoro thiohypofluorite
SF2
258 12
260
257
257
258
258
258
sulfur trioxide
SO3
257 11
257
254
254
257
257
257
sulfur hexafluoride
SF6
292±1 11
325
313
313
320
320
320
sulfur monofluoride
FS
219
218
218
218
218
218
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
133
sulfur tetrafluoride
SF4
300±1 11
306
296
296
302
302
302
1,1,2,2-tetrafluorohydrazine
N2 F4
301 11
314
304
304
313
315
315
tetrafluorosilane
SiF4
283 11
284
281
281
283
284
284
thionitrosyl chloride
ClNS
273
267
267
271
272
272
thionitrosyl fluoride
FNS
259
256
256
258
259
259
thiazyl fluoride
FNS
261
257
257
259
260
260
thionyl chloride
SOCl2
310 11
310
303
303
309
309
309
trichloro(fluoro)silane
SiCl3 F
336 12
333
327
327
332
332
332
trifluoramine oxide
F3 NO
287
278
278
286
286
286
boron monofluoride
BF
200 11
201
200
200
200
200
200
sulfur dichloride
SCl2
282±1 12
283
280
280
282
282
282
fluorooxy hypofluorite
F2 O2
277 11
273
267
267
271
272
272
difluorine monoxide
F2 O
247±1 11
247
244
244
246
247
247
arsenic trinitrogen
AsN3
285
278
278
285
selenium hexafluoride
SeF6
315±1 11
322
306
308
316
tetrachlorogermane
GeCl4
348 11
351
345
344
351
tetrafluorogermane
GeF4
302 11
305
300
298
304
sulfuryl fluoride
SO2 F2
284 11
287
281
281
285
285
285
tetrachloroalumanuide
AlCl4−
348
343
343
347
348
348
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
tetrafluoroalumanuide
134
AlF4−
296
292
292
296
296
296
monochloro-trifluoroaluminate
AlClF3−
331
326
326
330
331
331
dichloro-difluoroaluminate
AlCl2 F2−
344
339
339
343
344
344
trichloro-monofluoroaluminate
AlCl3 F−
357
352
352
356
dioxidophosphanyl phosphite
O5 P2−4
338
331
331
338
338
338
aluminium monofluoride
AlF
209
209
209
209
209
209
bromine monoxide
BrO
233 11
227
227
227
227
bromine dioxide
BrO2
271 11
277
274
274
276
calcium monochloride
CaCl
228
229
228
228
trifluoro-λ 3 -chlorane
ClF3
282±1 11
282
273
273
280
280
280
oxocopper
CuO
235 12
224
fluorogallium
FGa
222
221
221
222
lithium monoxide
LiO−
200
200
200
200
difluorogermanium
F2 Ge
272
269
269
271
thionyl difluoride
SOF2
279 11
283
275
276
280
280
280
phosphorus monoxide
OP
223 11
218
218
218
218
218
218
sulfur monoxide
OS
222 11
222
221
221
222
222
222
disulfur monoxide
S2 O
267 12
267
265
265
267
267
267
oxotitanium
TiO
233 12
212
212
200
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
selenium tetrafluoride
F4 Se
322
310
311
thiazyl trifluoride
F3 NS
291
282
282
288
287
287
trifluoro(sulfanylidene)-λ 5 -phosphane
PSF3
298 12
301
296
296
299
299
299
thiothionyl fluoride
S2 F2
293 12
297
290
290
294
294
294
difluorozinc
F2 Zn
256
255
TiCl2 F2
350
347
titanium dichloride difluoride
135
iron difluoride
FeF2
265 12
275
iron sulfide
FeS
252 12
226
nickel dichloride
NiCl2
294 12
293
zinc oxide
ZnO
234 9
220
cobalt oxide fluoride
CoFO
titanium tetrafluoride
TiF4
315 12
titanium tetrachloride
TiCl4
354±1 11
nickel difluoride
228
218
201
301
352
349
NiF2
271
270
titanium trichloride fluoride
TiCl3 F
361
358
zinc chloride fluoride
ZnClF
269
iron oxide
FeO
manganese trifluoride
MnF3
zinc dichloride
ZnCl2
242 12
232
221
304
269
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
300
300
295
295
293
293
S0 (J/mol K)
titanium chloride trifluoride
TiClF3
280 11
136
338
335
301
296
296
301
342
343
348
241
241
239
297
292
292
295
white phosphor
P4
tricyclo[1.1.0.02,4]tetraarsane
As4
349
copper bromide
CuBr
242
copper chloride
CuCl
237 12
231
copper fluoride
CuF
226 12
220
sodium potassium
NaK
239
iron selenide
FeSe
238
nickel dibromide
NiBr2
316
nickel selenide
NiSe
239
nickel sulfide
NiS
oxonickel
NiO
difluorodisulfane
S2 F2
252 12
227
215
294 12
sulfite
SO3− −
261
257
257
260
thiosulfate
S2 O3− −
295
288
288
293
zinc sulfide
ZnS
237
236
trichlorogallane
Cl3 Ga
334 9
341
338
338
340
tetrachlorosilane
Cl4 Si
331 11
354
348
348
353
353
353
Li2
197 11
197
198
198
197
197
197
dilithium
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
disilicon
Si2
230 11
218
218
218
218
218
218
diphosphorus
P2
218 11
218
217
217
218
218
218
disulfur
S2
228 11
223
222
222
222
222
222
pentafluorophosphorane
PF5
301 11
290
285
285
288
288
pentachlorophosphorane
PCl5
364±1 11
356
357
357
366
Cl2 O2 S
312±1 11
320
312
312
320
319
319
318
311
311
317
317
317
323
323
328
328
328
286
288
288
288
313
313
sulfuryl dichloride
137
thiothionyl dichloride
Cl2 S2
disulfur dichloride
Cl2 S2
dichlorosilylene
SiCl2
289
286
dialuminium hexachloride
Al2 Cl6
486
477
dinitrogen tetroxide
N2 O4
304 11
313
304
304
313
difluoroboranyl(difluoro)borane
B2 F4
318±1 11
339
309
309
342
fluorine monoxide
OF
216 11
211
211
211
211
211
211
oxosilylene
SiO
211
211
211
211
211
211
azide
N3−
218
217
217
218
218
218
NO2+
214
212
212
214
214
214
beryllium bromide hydroxide
BeBrOH
275
273
276
275
beryllium chloride hydroxide
BeClOH
263
264
264
263
264
264
beryllium fluoride hydroxide
BeFOH
251
252
252
251
251
251
nitronium
327 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
172
172
172
172
S0 (J/mol K)
λ -borane
BH
172 11
172
172
138
calcium bromide hydroxide
CaBrOH
302
307
308
calcium chloride hydroxide
CaClOH
300
294
300
calcium fluoride hydroxide
CaFOH
287
284
288
dibromoarsine
AsBr2 H
329
323
324
328
dibromoborane
HBBr2
297
296
296
297
dichloroarsine
HAsCl2
305
301
301
304
dichloroborane
HBCl2
274
273
273
274
274
274
dichlorophosphane
Cl2 HP
291
288
288
291
291
291
difluoramine
F2 HN
253
250
250
252
253
253
difluoroarsine
AsF2 H
280
276
277
279
difluoroborane
BF2 H
245
244
244
244
244
244
difluorophosphane
F2 HP
266
263
263
265
265
265
hydrogen azide
HN3
239 11
239
238
238
239
239
239
hydrogen bromide
HBr
199 11
198
198
198
198
hydrogen chloride
HCl
187 11
187
186
186
187
187
187
hydrogen fluoride
HF
174 11
174
173
173
174
174
174
253 11
hydrogen phosphate
HO4 P−−
294
289
289
294
293
293
hydrogen sulfate
HO4 S−
310
300
300
304
305
305
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
λ 1 -oxidane
HO
hydroxide
HO−
hypochlorous acid
HOCl
hypofluorous acid
HFO
λ 1 -azane
HN
lithium hydride
lithium hydroxide
184 11
178
178
178
178
178
178
172
172
172
172
172
172
237
235
235
236
236
236
226
225
225
226
226
226
181 11
181
181
181
181
181
181
LiH
171 12
171
171
171
171
171
171
LiOH
213±3 11
209
213
213
212
210
210
237±1 11
139
magnesium bromide hydroxide
HBrMgO
283
295
249
magnesium chloride hydroxide
HClMgO
271
249
249
285
286
286
magnesium fluoride hydroxide
HFMgO
221
274
272
208
208
266
263
263
266
266
266
221
220
220
221
221
221
267±1 11
nitric acid
HNO3
nitroxyl
HNO
nitrous acid
HNO2
253±3 11
248
246
246
248
248
248
perchloric acid
ClHO4
182 9
301
293
293
300
297
297
phosphoxide hydrodoxide
HO2 P−
262
260
260
262
262
262
KH
198 12
198
198
198
198
potassium hydroxide
KOH
231±11 11
236
234
234
236
sodium hydride
HNa
188 12
188
188
188
188
188
188
NaOH
229±1 11
236
227
227
245
238
238
potassium hydride
sodium hydroxide
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
trichlorosilicon
SiHCl3
314 11
315
311
311
315
trifluorosilane
SiHF3
275±4 11
278
276
276
278
HS
196 11
192
192
192
192
192
192
HNOS
257
255
255
257
257
257
HOP
236
235
235
236
236
236
zinc bromide hydroxide
ZnBrOH
299
302
titanium trichloride hydroxide
TiCl3 OH
388
nickel chloride hydride
NiClH
260
zinc chloride hydride
ZnClH
243
nickel fluoride hydride
NiFH
248
zinc fluoride hydride
ZnFH
231
zinc fluoride hydroxide
ZnFOH
274
zinc chloride hydroxide
ZnClOH
287
oxido-oxo-ammonium
HNO2
244
243
243
244
244
244
CuH
190
copper hydroxide
CuOH
245
copper thiol
CuSH
260
sulfanyloxidanyl
HSO
242
242
242
242
241
241
hydroxysulfanyl
HOS
242
240
240
241
241
241
λ 1 -sulfane
thionylimide
oxophosphane
140
copper hydride
279
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
berillium-monohydride
BeH
177
177
177
177
177
177
beryllium dihydride
BeH2
169
169
169
169
169
169
beryllium hydroxide
BeO2 H2
256
257
257
256
257
257
bromoarsine
AsBrH2
281
278
279
281
calcium hydroxide
CaH2 O2
288
272
284
287
chloroarsine
H2 AsCl
269
267
267
269
chloroborane
H2 BCl
240
240
240
240
240
chlorophosphane
H2 ClP
256
255
255
256
256
256
173 12
285±1 12
141
dichlorosilane
Cl2 H2 Si
286±1 11
293
290
290
293
293
293
difluorosilane
SiH2 F2
262 12
268
266
266
268
268
268
dihydrogenphosphate
H2 O4 P
313
308
308
312
311
311
sulfuric acid
H2 SO4
303
298
298
304
302
302
dihydroxy-fluorophosphine
FH2 O2 P
301
300
300
302
303
303
monofluoroamine
FH2 N
230
229
229
230
230
230
fluoroarsine
AsFH2
257
255
255
256
fluorophosphane
FH2 P
244
243
243
243
244
244
299 12
molecular hydrogen
H2
128±6 11
125
124
124
124
125
125
hydrogen peroxide
H2 O2
233 11
228
226
226
227
227
227
hydrogen selenide
H2 Se
219 11
219
219
219
219
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
206
206
206
282
282
S0 (J/mol K)
hydrogen sulfide
magnesium hydroxide
bromoborane
oxidane
nitramide
nickel dihydride
H2 S
206 11
206
205
205
H2 MgO2
230
287
287
BBrH2
252
251
251
252
189
188
188
189
189
189
H2 N2 O2
268
265
265
268
268
268
H2 Ni
221
H2 O
189 11
142
difluoro manganese amine
MnF2 NH2
312
titanium dichloride dihydroxide
TiCl2 O2 H2
374
zinc dihydride
ZnH2
193
iron dihydride
FeH2
215
219
oxogermane
H2 GeO
254
253
252
254
silanone
SiH2 O
241
239
239
241
241
241
copper amine
CuNH2
250
copper arsine
CuAsh2
279
copper phosphine
CuPH2
266
200
200
200
200
200
200
195 11
377
amino
NH2
λ 2 -silane
SiH2
213
213
213
213
213
213
phosphanide
PH2
213
213
213
213
213
213
phosphino radical
PH2
218
218
218
218
218
218
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
diazene
N2 H2
224
223
223
224
224
224
disilyne
H2 Si2
270
275
275
268
269
269
1,1,1-trifluorodisilane
F3 H3 Si2
350
343
343
350
aluminium hydroxide
H3 AlO3
310
307
307
309
309
309
143
arsine
AsH3
223 11
223
222
222
223
borane
BH3
188 11
188
188
188
188
188
188
boric acid
BH3 O3
295 12
282
280
280
282
282
282
bromosilane
SiH3 Br
262±1 11
263
261
261
263
chlorogermane
H3 ClGe
264 11
264
263
263
264
chlorosilane
SiH3 Cl
251 11
251
249
249
251
251
251
phosphonous acid
H3 O2 P
275
273
273
274
275
275
fluorogermane
FGeH3
253 11
252
250
250
252
fluorosilane
SiH3 F
238±1 11
238
237
237
238
238
238
GeH3 N3
317
311
312
316
oxidanium
H3 O+
193
193
193
193
193
193
arsinous acid
H3 AsO
267
264
264
266
hydroxylamine
H3 NO
236 9
234
233
233
235
235
235
H3 P
210 11
210
209
209
210
210
210
316
313
313
317
309
309
azidogermane
phosphane
phosphoric acid
H3 O4 P
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
192
192
S0 (J/mol K)
azane
NH3
193 11
192
192
192
192
304
304
307
phosphorous acid
H3 O3 P
307
cobalt trihydride
H3 Co
231
TiClO3 H3
377
λ 3 -silane
SiH3
226
225
225
226
226
226
iminoazanium
N2 H3
227
226
226
227
227
227
hydrazyl radical
N2 H3
235
235
235
235
235
235
azanium
NH4+
197
197
197
197
197
197
germane
GeH4
217 11
217
216
217
217
hydrazine
N2 H4
239 11
236
235
235
236
236
236
phosphonium
H4 P+
215
214
214
215
215
215
hydroxysilane
H4 OSi
249
247
247
249
249
249
BF2 H4 P
310
306
306
309
308
308
digermene
H4 Ge2
280
277
285
280
silanethiol
H4 SSi
273
270
270
273
273
273
silane
H4 Si
204
204
204
204
204
204
boranylborane
B2 H4
233
233
silylidenesilane
Si2 H4
274
276
276
275
274
274
fluorodisilane
H5 FSi2
296
291
291
295
295
295
titanium chloride trihydroxide
144
difluorophosphineborane
205 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
silylphosphane
H5 PSi
269
266
266
269
269
269
silylsilanide
Si2 H5
292
288
288
292
292
292
diborane(6)
B2 H6
244
242
242
244
243
243
digermoxane
H6 Ge2 O
354
352
351
356
disiloxane
H6 OSi2
336
350
350
340
339
339
274
270
270
274
273
274
330
340
340
332
337
285
285
disilane
disilazane
Si2 H6
232±1 11
272±1 11
H7 NSi2
145
pentaborane(9)
B5 H9
278±3 11
tetraborane(10)
B4 H10
280 11
294
295
295
294
293
293
hexaborane(10)
B6 H10
297 11
306
301
301
306
305
305
207
207
207
207
207
207
298
294
294
298
247
245
245
247
247
247
214
218
213
213
214
214
223
222
222
223
fluoromethylidyne
CF
bromo(trifluoro)methane
CBrF3
carbonate
CO3− −
297±1 12
214 11
carbon dioxide
CO2
carbon monoselenide
CSe
carbon monosulfide
CS
211 11
210
210
210
210
210
210
carbon monoxide
CO
198 11
197
197
197
198
197
197
tetrachloromethane
CCl4
310 12
311
304
304
310
311
311
tetrafluoromethane
CF4
262±1 11
262
259
259
262
262
262
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
carbonyl difluoride
CF2 O
259 12
259
257
257
259
259
259
chloro(trifluoro)methane
CClF3
285 12
286
282
282
286
286
286
carbononitridic chloride
CNCl
236 11
235
234
234
235
235
235
carbononitridic fluoride
CNF
225±1 11
224
222
222
223
224
224
dibromo(difluoro)methane
CBr2 F2
325±1 11
326
321
321
326
dichloro(difluoro)methane
CCl2 F2
301 11
302
297
297
302
302
302
241
240
240
241
241
241
difluoromethene
trichloro(fluoro)methane
146
carbon disulfide
selanylidenemethanone
CF2
CCl3 F
310 12
310
305
305
310
310
310
CS2
238 11
244
242
242
243
243
243
244
242
244
244
COSe
bromo trichloro methane
CBrCl3
333 12
334
327
328
334
sulfanylidenemethanone
COS
232±1 11
231
231
231
231
231
231
thiocarbonyl dichloride
CCl2 S
295
291
291
294
294
294
trifluoro(nitro)methane
CF3 NO2
336
328
328
336
338
fluoromethylidyne cation
CF+
200
200
200
200
200
200
cyanogen bromide
CNBr
248 11
247
244
245
247
CBrClF2
318±1 11
320
315
315
320
cyano-radical
CN
203 11
202
202
202
202
202
202
trifluoromethyl radical
CF3
264 11
265
263
263
265
265
265
bromo-chloro-difluoromethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
carbonyl dichloride
COCl2
284 11
290
286
286
289
289
289
147
λ 2 -azanylidenemethanone
NCO
226
225
225
226
226
226
(fluoromethylidyne)phosphane
CFP
236
235
235
236
236
236
(chloromethylidyne)phosphane
CClP
248
246
246
247
248
248
(bromomethylidyne)phosphane
CBrP
260
257
258
259
thiocyanate
CNS−
233
232
232
232
232
232
(fluoromethylidyne)arsine
CFAs
248
245
247
248
(chloromethylidyne)arsine
CclAs
260
257
258
260
(bromomethylidyne)arsine
CbrAs
272
268
269
271
carbon-sulfide-selenide
CSSe
256
253
254
256
carbon diselenide
CSe2
263
259
261
262
bromo-chloro-fluoromethane
CHBrClF
304 11
306
302
302
306
chloro(difluoro)methane
CHClF2
281 11
282
279
279
281
281
281
dichloro(fluoro)methane
CHCl2 F
293 11
294
290
290
294
294
294
formyl fluoride
CHFO
247 11
247
245
245
246
247
247
oxidoazaniumylidynemethane
CHNO
236
223
223
249
238
238
hydroxyazaniumylidynemethane
CHNO
248
246
246
247
248
248
hydrogen carbonate
CHO3−
266
264
264
266
266
266
201
200
200
201
201
201
formonitrile
HCN
202 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
methanidylidyneazanium
205
204
204
204
205
205
238
237
237
238
238
238
CH
177
177
177
177
177
177
methyliumylidene
CH+
171
171
171
172
171
171
methylidynearsane
CHAs
208
224
207
204
methylidynephosphane
CHP
214
213
213
214
214
214
isocyanic acid
methylidyne
CHN
CHNO
238 11
148
bromoform
CHBr3
331 11
332
327
327
332
chloroform
CHCl3
296 11
296
292
292
296
296
296
fluoroform
CHF3
260 11
260
258
258
259
260
260
267
265
265
267
267
267
250
251
251
250
250
250
279
279
267
267
carboimidic difluoride
CHF2 N
isothiocyanic acid
CHNS
248 11
carbonochloridic acid
CHO2 Cl
279
276
276
279
carbonobromidic acid
CHO2 Br
291
288
288
291
carbonofluoridic acid
CHO2 F
267
265
265
267
bromodifluoromethane
CHBrF2
295 11
294
291
291
293
methanone
CHO
225 11
224
224
224
224
224
224
fluoromethylene
HCF
223
223
223
223
223
223
methylidynearsine
CHAs
226
224
225
226
1H-tetrazole
CH2 N4
269
266
266
269
269
269
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
268
268
S0 (J/mol K)
2H-tetrazole
CH2 N4
268
265
265
268
149
bromo(chloro)methane
CH2 BrCl
287±1 11
288
286
286
288
chloro(fluoro)methane
CH2 ClF
264 11
265
263
263
264
264
264
cyanamide
CH2 N2
248
246
246
247
248
248
diazomethane
CH2 N2
243 11
248
245
245
248
248
248
dibromomethane
CH2 Br2
293 11
294
291
291
294
dichloromethane
CH2 Cl2
270 11
270
268
268
270
270
270
difluoromethane
CH2 F2
247 11
252
251
251
252
252
252
carbonic acid
CH2 O3
269
266
266
268
268
268
methanal
CH2 O
219±1 11
218
218
218
218
218
218
methanoic acid
CH2 O2
249 12
248
247
247
248
248
248
methanethione
CH2 S
231
230
230
231
231
231
methaneselone
CH2 Se
243
242
242
243
germaacetylene
CH2 Ge
255
251
254
methylidynesilane
CH2 Si
242
239
239
242
242
242
CH2
195 11
201
201
201
201
201
201
borane carbonyl
BH3 CO
249 11
249
249
249
249
249
249
bromomethane
CH3 Br
245±2 11
246
245
245
246
chloromethane
CH3 Cl
234 11
234
233
233
234
234
234
carbene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
dichloro(methyl)borane
methanimine
difluoro(methyl)borane
CH3 BCl2
298
296
296
299
298
298
CH3 N
227
226
226
227
227
227
CH3 BF2
276
274
274
275
276
276
150
fluoromethane
CH3 F
223 11
223
222
222
222
223
223
methanamide
CH3 NO
249±1 12
258
262
262
261
258
258
azidomethane
CH3 N3
282
279
279
282
281
281
difluoro(methyl)phosphane
CH3 F2 P
289
285
285
288
288
288
methylphosphate
CH3 O4 P−−
357
352
352
358
methyl sulfate
CH3 O4 S−
330
324
324
328
328
328
nitromethane
CH3 NO2
266
264
264
294
293
293
(trifluoromethyl)silane
CH3 F3 Si
321
316
316
321
322
322
trifluoro(methyl)silane
CH3 F3 Si
326
321
321
324
324
324
methylphosphonic difluoride
CH3 F2 OP
315
309
309
314
313
313
trichloro(methyl)silane
SiCH3 Cl3
347±9 11
350
344
344
350
350
350
methyl nitrite
CH3 NO2
285 12
274
285
285
274
274
274
methyl nitrate
CH3 NO3
304±2 11
299
294
294
298
299
299
N-methylidenehydroxylamine
CH3 NO
253
252
252
253
253
253
N,N-difluoromethanamine
CH3 F2 N
280
275
275
279
280
280
carbamic acid
CH3 NO2
280
276
276
277
279
279
278±4 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
silanecarbonitrile
CH3 NSi
274
copper methyl
CuCH3
254
313 9
270
270
273
273
273
313
313
321
320
320
359
360
373
373
380
210
212
212
210
151
methanesulfonyl chloride
CH3 ClO2 S
321
(trichloromethyl)germane
CH3 Cl3 Ge
trichloro(methyl)germane
CH3 Cl3 Ge
355 9
methyl
CH3
194 11
methanide
CH3−
202
202
202
202
202
202
hydroxymethanide
CH3 O
240
238
238
240
240
240
methanethiolate
CH3 S
243
242
242
243
methylsulfanyl
CH3 S
250
249
249
250
250
methanethiol radical
CH2 SH
262
257
257
260
268
268
methyl hypofluorite
CH3 OF
261
259
259
261
261
261
methaneselenol
CH4 Se
268
266
266
268
methane
CH4
186±1 11
186
186
186
186
186
186
methanethiol
CH4 S
255 11
254
252
252
254
254
254
methanol
CH4 O
240 11
238
237
237
238
238
238
methanediol
CH4 O2
264
265
265
266
266
266
hydroperoxymethane
CH4 O2
279 9
272
267
267
269
270
270
CH4 N2 O
267 9
267
264
264
267
267
267
urea
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
152
methanesulfonic acid
CH4 O3 S
189 9
307
300
300
306
305
305
methyl dichlorosilane
CH4 Cl2 Si
319±13 12
330
326
326
330
329
329
thiourea
CH4 N2 S
303 9
303
287
287
303
283
283
fluoro(methyl)silane
CH5 FSi
287
284
284
286
286
286
guanidine
CH5 N3
283
276
276
281
281
281
methanamine
CH5 N
240
239
239
240
240
240
methylarsane
CH5 As
272
268
270
272
methylborane
CH5 B
237
236
236
237
237
237
methylphosphane
CH5 P
258
256
256
258
258
258
N-methylhydroxylamine
CH5 NO
264
262
262
265
265
265
chloro(methyl)silicon
CH5 ClSi
289±13 12
298
295
295
298
298
298
CH6 Si
250±11 11
255
254
254
255
255
255
299
299
280
280
326
326
methylsilane
243 11
methoxysilane
CH6 OSi
298
295
295
298
methylgermane
CH6 Ge
270
267
267
270
2-arsine-ethanol
CH7 AsO
331
325
326
methyldiborane
CH8 B2
280
277
277
280
1,1,1-trichloro-2,2,2-trifluoro-ethane
C2 Cl3 F3
370±1 12
377
367
367
377
1,1,2-trichloro-1,2,2-trifluoro-ethane
C2 Cl3 F3
387 12
378
367
367
378
1,1-dichloro-2,2-difluoroethene
C2 Cl2 F2
326
320
320
326
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
1,2-dichloro-1,1,2,2-tetrafluoroethane
364 12
368
359
C2 F6 NO4 S2−
521
495
bromofluoroethyne
C2 BrF
277
268
271
276
1-chloro-1,1,2,2,2-pentafluoroethane
C2 ClF5
358 12
359
350
350
359
1-chloro-1,2,2-trifluoroethene
C2 ClF3
322 11
322
316
316
322
342
334
334
341
bis(trifluoromethylsulfonyl)azanide
2,2,2-trifluoroacetate
C2 Cl2 F4
C2 F3 O2−
359
368
518
322
153
2,2,2-trifluoroacetonitrile
C2 F3 N
298 11
298
293
293
298
298
298
2,2,2-trichloroacetonitrile
C2 Cl3 N
337 11
342
335
335
342
343
343
oxalonitrile
C2 N2
242 11
233
233
234
234
1,1,2,2-tetrachloroethene
C2 Cl4
341 12
341
334
334
341
341
341
cyano thiocyanate
C2 N2 S
299
295
295
298
299
299
[(cyanoimino)methylene]azanide
C2 N3−
276
274
274
276
276
276
1-bromo-1,2,2-trifluoroethene
C2 BrF3
335 12
334
328
328
333
1,1-dichloro-1,2,2,2-tetrafluoroethane
C2 Cl2 F4
367 12
368
358
358
368
1,1,1,2,2,2-hexachloroethane
C2 Cl6
398±1 12
406
393
393
406
406
1,1,1,2,2,2-hexafluoroethane
C2 F6
334±4 11
349
341
341
348
348
1,1,1,2,2-pentachloro-2-fluoroethane
C2 Cl5 F
392±1 12
397
385
385
396
1,1,2,2-tetrachloro-1,2-difluoroethane
C2 Cl4 F2
386 12
388
377
377
388
388
1,1,1,2-tetrachloro-2,2-difluoroethane
C2 Cl4 F2
381±1 11
387
376
376
387
387
348
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
311
311
S0 (J/mol K)
C2 F4
300 11
311
306
306
311
C2 Cl4 O
365±7 12
377
367
367
377
C2
199 11
185
185
185
185
185
185
C2 O
220
236
236
220
220
220
trifluoro(isocyano)methane
C2 F3 N
311
307
307
310
311
311
bromoethyne
C2 HBr
254 11
253
246
249
252
chloroethyne
C2 HCl
242 11
240
237
237
241
240
240
fluoroethyne
C2 HF
232 11
229
226
226
229
229
229
1,1,1,2,2-pentachloroethane
C2 HCl5
382±1 12
384
374
374
384
1,1,2-trichloroethene
C2 HCl3
325 11
325
320
320
325
C2 HF3 O2
333±1 12
340
331
331
339
339
339
1,1,2-trifluoroethene
C2 HF3
292 12
292
289
289
292
292
292
dicyanamide
C2 HN3
276
274
274
276
276
276
303
1,1,2,2-tetrafluoroethene
2,2,2-trichloroacetyl chloride
dicarbon
ethynolate
154
2,2,2-trifluoroacetic acid
2-chloro-1,1-difluoroethene
C2 HClF2
303±1 11
303
299
299
302
303
difluoromethoxy(trifluoro)methane
C2 HF5 O
337 9
363
356
356
361
364
C2 HBrClF3
366 12
365
357
358
365
C2 HF5
332±1 12
335
328
328
334
2-chloro-1,1,1,2-tetrafluoroethane
C2 HClF4
349±1 12
345
337
337
345
2,2,2-trichloroacetaldehyde
C2 HCl3 O
349±1 12
329
329
336
2-bromo-2-chloro-1,1,1-trifluoroethane
1,1,1,2,2-pentafluoroethane
334
336
336
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
2,2-dichloro-1,1,1-trifluoroethane
C2 HCl2 F3
353±1 11
354
346
346
354
1,2-dichloro-1,1,2-trifluoroethane
C2 HCl2 F3
358±15 12
356
347
347
355
C2 H
215
209
209
204
216
216
acetylenolate
C2 HO
239
236
236
239
239
239
ethynyloxidanyl
C2 HO
230
246
246
230
230
230
317
317
ethynyl radical
155
1,1,1,2-tetrafluoroethane
C2 H2 F4
317±1 12
317
312
312
317
1,1,2,2-tetrabromoethane
C2 H2 Br4
400 12
407
397
399
407
1,1,2,2-tetrachloroethane
C2 H2 Cl4
360±5 11
361
353
353
361
1,1-dichloroethene
C2 H2 Cl2
289±1 11
288
284
284
288
288
288
1,1-difluoroethene
C2 H2 F2
266 11
265
262
262
265
265
265
278
276
276
278
278
278
1,2,5-thiadiazole
C2 H2 N2 S
2-chloroacetyl chloride
C2 H2 Cl2 O
326 12
324
319
319
323
324
324
(Z)-1,2-dichloroethene
C2 H2 Cl2
290 11
290
286
286
289
289
289
cis-1,2-difluoroethene
C2 H2 F2
269±1 11
274
272
272
274
274
274
oxaldehyde
C2 H2 O2
272±1 11
271
268
268
271
272
272
ethenone
C2 H2 O
246±3 11
247
245
245
247
247
247
(E)-1,2-dichloroethene
C2 H2 Cl2
290 11
290
287
287
290
290
290
2-chloroacetonitrile
C2 H2 ClN
286
283
283
285
194
192
192
195
194
194
acetylene
C2 H2
201 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
(Z)-1-bromo-2-chloroethene
C2 H2 BrCl
307
303
304
307
(E)-1-bromo-2-chloroethene
C2 H2 BrCl
308
304
304
308
2,2-dichloroacetic acid
C2 H2 Cl2 O2
345
338
338
345
345
345
342 12
156
1,3,4-thiadiazole
C2 H2 N2 S
280
277
277
280
280
280
2H-1,2,3-triazole
C2 H2 N3
270
267
267
270
270
270
1,1,1,2-tetrachloroethane
C2 H2 Cl4
356 11
358
350
350
358
359
1,1,2,2-tetrafluoroethane
C2 H2 F4
320 12
320
315
315
320
320
320
1,1,1-trichloro-2-fluoroethane
C2 H2 Cl3 F
350 12
349
341
341
349
2,2,2-trifluoroacetamide
C2 H2 F3 NO
314 9
346
345
345
347
348
348
2-chloro-1,1,1-trifluoroethane
C2 H2 ClF3
327±1 11
327
321
321
327
327
327
254
254
cyanomethyl radical
C2 H2 N
254
253
253
253
isocyanomethanide
C2 H2 N
245
244
244
245
1,1,1-trichloroethane
C2 H3 Cl3
321±2 11
329
323
323
329
1,1,1-trifluoroethane
C2 H3 F3
282±4 11
296
292
292
296
296
296
1,1,2-trichloroethane
C2 H3 Cl3
336±3 11
335
329
329
335
335
335
1-chloro-1,1-difluoroethane
C2 H3 ClF2
307 11
308
302
302
308
308
308
1H-1,2,4-triazole
C2 H3 N3
270
268
268
270
270
270
acetate
C2 H3 O2−
290
291
291
293
289
289
242
241
241
242
acetonitrile
C2 H3 N
243±1 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
263
263
S0 (J/mol K)
bromoethene
C2 H3 Br
276±1 11
275
273
273
275
chloroethene
C2 H3 Cl
271±7 11
264
262
262
264
ethylidynearsane
C2 H3 As
276
272
273
275
fluoroethene
C2 H3 F
252
251
251
252
252
252
257±7 12
157
methyl carbonate
C2 H3 O3−
308
297
297
307
304
304
methyl cyanate
C2 H3 NO
282
279
279
282
282
282
methylimino(oxo)methane
C2 H3 NO
290
294
294
293
292
292
methylimino(sulfanylidene)methane
C2 H3 NS
311
295
295
313
2,2,2-trifluoroethanol
C2 H3 F3 O
320
315
315
321
321
321
2,2,2-trichloroethanol
C2 H3 Cl3 O
353
344
344
352
353
1-nitroethene
C2 H3 NO2
295
291
291
294
295
295
acetyl fluoride
C2 H3 FO
269
267
267
269
269
269
acetyl chloride
C2 H3 ClO
295 11
282
279
279
282
282
282
isocyanomethane
C2 H3 N
247 11
246
244
244
246
246
246
methyl thiocyanate
C2 H3 NS
298
294
294
298
298
298
1,1,2-trifluoroethane
C2 H3 F3
311±1 12
303
299
299
303
303
303
2-chloroacetaldehyde
C2 H3 ClO
304 12
298
298
298
298
299
299
264
262
262
263
264
264
319
313
313
319
319
1-phosphapropyne
1,1-dichloro-1-fluoroethane
271 12
300 11
C2 H3 P
C2 H3 Cl2 F
319±1 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
methyl carbonochloridate
C2 H3 ClO2
312±1 12
316
310
310
316
315
315
trichloro(ethenyl)silane
C2 H3 Cl3 Si
374 9
380
373
373
380
380
380
C2 H3
234
233
233
234
234
234
ethenolate
C2 H3 O
252
250
250
253
252
252
vinyloxy radical
C2 H3 O
259
257
257
259
259
259
ethene radical
158
1,1-dichloroethane
C2 H4 Cl2
305 11
304
300
300
304
304
304
1,1-difluoroethane
C2 H4 F2
283±1 11
281
278
278
281
282
282
1,2-dibromoethane
C2 H4 Br2
330 12
325
321
321
325
1,2-dichloroethane
C2 H4 Cl2
308±1 11
302
298
298
302
302
302
1,2-difluoroethane
C2 H4 F2
289±1 12
287
283
283
287
287
287
319
315
315
319
1-bromo-2-chloroethane
C2 H4 BrCl
1-chloro-1-fluoroethane
C2 H4 ClF
301 12
293
289
289
293
293
293
ethanal
C2 H4 O
264 11
252
250
250
252
251
251
acetic acid
C2 H4 O2
283±1 11
287
283
283
288
287
287
oxirane
C2 H4 O
243 11
242
241
241
242
242
242
2-hydroxyacetaldehyde
C2 H4 O2
272 9
296
290
290
295
295
295
methyl formate
C2 H4 O2
291±9 11
285
280
280
285
285
285
C2 H4
219 11
219
218
218
219
219
219
320
318
318
319
319
319
ethene
1,3,2-dioxathiolane 2-oxide
C2 H4 O3 S
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
ethanethial
C2 H4 S
159
273
271
271
272
272
272
ethynylsilane
C2 H4 Si
269 11
277
273
273
277
277
277
1,1-dibromoethane
C2 H4 Br2
328±1 11
327
323
323
327
selenoacetaldehyde
C2 H4 Se
285
283
283
285
methyl(methylidyne)germane
C2 H4 Ge
315
264
311
284
ethynylgermane
C2 H4 Ge
290
282
285
290
ethylidynegermane
C2 H4 Ge
302
287
286
301
difluoro(methoxy)methane
C2 H4 F2 O
292 9
310
305
305
309
309
309
C2 H4 S
255 11
261
259
259
261
261
261
2-chloroethanol
C2 H5 ClO
321 12
305
300
300
306
306
306
ethanamide
C2 H5 NO
278±9 12
312
298
298
303
bromoethane
C2 H5 Br
287 11
287
284
284
287
chloroethane
C2 H5 Cl
276 11
275
273
273
275
275
ethanimine
C2 H5 N
262
261
261
262
262
262
aziridine
C2 H5 N
251 12
250
248
248
250
250
250
fluoroethane
C2 H5 F
265±1 11
264
262
262
264
264
264
2-aminoacetic acid
C2 H5 NO2
330 9
306
302
302
306
309
309
nitroethane
C2 H5 NO2
318±2 11
319
313
313
315
318
318
ethyl nitrite
C2 H5 NO2
301
315
315
301
301
301
thiirane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
280
280
252
252
312
S0 (J/mol K)
N-methylformamide
C2 H5 NO
281 12
280
279
279
281
trichloro(ethyl)silane
C2 H5 Cl3 Si
407 9
391
383
383
391
ethyl sulfate
C2 H5 O4 S−
363
358
358
363
C2 H5 N
253
251
251
253
acetylarsane
C2 H5 AsO
327
322
323
327
1-phosphanylethanone
C2 H5 PO
312
308
308
312
312
ethanesulfonyl chloride
C2 H5 ClO2 S
354
343
343
353
352
C2 H5 NO
287
284
284
287
ethanolate
C2 H5 O
262
259
259
262
262
262
ethyloxidanyl
C2 H5 O
284
274
274
268
315
315
ethyl radical
C2 H5
256
253
253
256
257
257
ethylsulfanyl
C2 H5 S
283
280
280
284
283
283
1,2-ethanedithiol
C2 H6 S2
345 9
318
313
313
316
317
317
methyldisulfanylmethane
C2 H6 S2
336±1 12
329
322
322
329
329
329
C2 H6 O4 P−
382
368
368
380
C2 H6 Se
301
297
297
301
methylseleninylmethane
C2 H6 OSe
330
320
321
329
methylsulfanylmethane
C2 H6 S
286 11
284
280
280
284
284
284
methylsulfonylmethane
C2 H6 O2 S
311 11
322
314
314
322
321
N-methylmethanimine
(1E)-N-hydroxyethanimine
160
dimethyl phosphate
methylselanylmethane
341 9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
C2 H6 OS
306 9
309
301
301
308
307
307
ethane
C2 H6
229 11
228
226
226
228
228
228
ethanethiol
C2 H6 S
294±5 11
285
282
282
285
285
285
ethanol
C2 H6 O
281±1 11
270
267
267
270
270
270
ethane-1,2-diol
C2 H6 O2
304±1 11
300
295
295
302
302
302
vinylsilane
C2 H6 Si
286
272
272
286
286
286
methoxymethane
C2 H6 O
267±1 11
264
262
262
264
265
265
ethyl hydrogen sulfate
C2 H6 O4 S
360 9
369
369
369
375
dimethyl sulfite
C2 H6 O3 S
368
357
357
367
dimethyl sulfate
C2 H6 O4 S
390
379
379
388
C2 H6 ClO2 PS
409
400
400
408
ethaneselenol
C2 H6 Se
302
297
297
301
vinylgermane
C2 H6 Ge
300
296
296
300
methylsulfinylmethane
161
chloro-dimethoxy-sulfanylidene-λ 5 -
335 12
366
phosphane
C2 H6 Cl2 Si
361 9
365
359
359
366
365
365
2-sulfanylethanol
C2 H6 OS
326 9
324
313
313
321
322
322
methylurea
C2 H6 N2 O
306 9
318
310
310
319
2-aminoethanol
C2 H7 NO
320±1 12
299
295
295
300
301
301
C2 H7 N
272±1 11
271
269
269
271
272
272
dichloro(dimethyl)silane
N-methylmethanamine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
dimethylarsine
C2 H7 As
310
302
305
310
dimethylborane
C2 H7 B
279
278
278
279
279
279
ethanamine
C2 H7 N
272
269
269
272
272
272
293
293
284±1 11
162
ethyl dihydrogen phosphate
C2 H7 O4 P
385
387
387
383
dimethyl hydrogen phosphate
C2 H7 O4 P
402
392
392
401
dimethyl hydrogen phosphite
C2 H7 O3 P
384
376
376
384
dimethylphosphine
C2 H7 P
293
290
290
293
ethylarsine
C2 H7 As
305
299
301
305
ethylphosphane
C2 H7 P
291
287
287
291
291
291
dimethylsilanone
C2 H7 OSi
332
336
336
337
334
334
chloro(dimethyl)silane
C2 H7 ClSi
332 9
335
331
331
336
335
335
1,2-diaminoethane
C2 H8 N2
322±1 12
295
291
291
294
295
295
dimethyl silane
C2 H8 Si
291±12 12
302
300
300
303
303
303
(2R)-1,2-dichloro-1,1,2,3,3,3-
C3 Cl2 F6
428
414
414
427
C3 Cl2 F6
430
416
416
429
1,1,2,3,3,3-hexachloroprop-1-ene
C3 Cl6
433
420
420
433
1,1,1,3,3,3-hexafluoropropan-2-one
C3 F6 O
400
389
389
399
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3hexafluoropropane
393±1 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
249
249
S0 (J/mol K)
163
1,1,2,3,3,3-hexafluoroprop-1-ene
C3 F6
483 9
377
368
368
1,1,1,2,2,3,3,3-octafluoropropane
C3 F8
414±2 12
415
401
401
1,1,2-trifluoro-2-(trifluoromethoxy)ethene
C3 F6 O
391 9
391
391
3,3,3-trifluoroprop-1-yne
C3 HF3
303
296
296
302
prop-2-ynenitrile
C3 HN
248
245
245
248
1,1,1,2,3,3,3-heptafluoropropane
C3 HF7
399
388
388
1,1,1,3,3,3-hexafluoropropan-2-ol
C3 H2 F6 O
400
389
389
398
prop-2-ynal
C3 H2 O
274
270
270
274
274
274
3,3-difluorocyclopropene
C3 H2 F2
284
280
280
284
284
284
propanedinitrile
C3 H2 N2
288 12
289
285
285
289
1,1,1,3,3,3-hexafluoropropane
C3 H2 F6
381±6 12
380
371
371
378
1,1,1,2,3,3-hexafluoropropane
C3 H2 F6
394±15 12
384
374
374
383
C3 H2
252
249
249
251
252
252
1,1-dichloro-2-fluoroprop-1-ene
C3 H3 Cl2 F
335
329
329
335
335
335
1,3-oxazole
C3 H3 NO
271 12
270
267
267
270
270
270
prop-2-enenitrile
C3 H3 N
274 12
273
270
270
272
3,3,3-trifluoroprop-1-ene
C3 H3 F3
317
312
312
317
318
318
3-chloroprop-1-yne
C3 H3 Cl
291
286
286
291
290
290
3-fluoroprop-1-yne
C3 H3 F
279
275
275
279
279
279
1-propyn-3-ylium-1-ide
394 9
288 12
377
380
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
270
270
S0 (J/mol K)
1,2-oxazole
C3 H3 NO
372 9
270
268
268
270
164
methyl 2,2,2-trichloroacetate
C3 H3 Cl3 O2
408
394
394
407
methyl 2,2,2-trifluoroacetate
C3 H3 F3 O2
377
365
365
376
acetyl cyanide
C3 H3 NO
306
301
301
306
306
306
1,3-thiazole
C3 H3 NS
282
279
279
282
281
281
1,2-selenazole
C3 H3 NSe
294
291
291
294
1,2-oxaphosphole
C3 H3 OP
283
280
280
283
283
283
1,1,1,2,2-pentafluoro-2-methoxyethane
C3 H3 F5 O
481 9
391
380
380
389
1,1,1,3,3-pentafluoropropane
C3 H3 F5
383 12
366
358
358
364
1,1,2,2,3-pentafluoropropane
C3 H3 F5
384±2 12
368
360
360
368
1,1,1,2,2-pentafluoropropane
C3 H3 F5
357±5 12
360
351
351
360
387
387
261
260
260
295
295
2-(difluoromethoxy)-1,1,1-trifluoroethane
C3 H3 F5 O
propa-1,2-diene radical
C3 H3
260
1,1-difluoroprop-1-ene
C3 H4 F2
295
302
302
294
C3 H4
244 12
243
240
240
242
oxetan-2-one
C3 H4 O2
286±1 12
285
282
282
285
285
285
oxetan-3-one
C3 H4 O2
289
285
285
289
289
289
cyclopropanone
C3 H4 O
271
267
267
271
271
271
C3 H4
248
246
246
248
248
248
propa-1,2-diene
cyclopropene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
285
S0 (J/mol K)
1,3-dioxolan-2-one
C3 H4 O3
1H-imidazole
C3 H4 N2
prop-2-enal
C3 H4 O
prop-1-yne
C3 H4
1H-pyrazole
C3 H4 N2
ethenyl formate
C3 H4 O2
2,2,3,3-tetrafluoropropan-1-ol
3-chloro-1,1,1-trifluoro-propane
277±24 12
285
282
282
285
285
273
270
270
273
273
289±12 12
278
276
276
278
278
278
248 12
247
244
244
248
247
247
272
270
270
272
303
303
303
303
C3 H4 F4 O
382
367
367
377
C3 H4 ClF3
359
352
352
360
359
359
305±1 12
272
304
304
381
165
C3 H4 O
293 12
289
281
281
287
287
287
(E)-1,3-dichloroprop-1-ene
C3 H4 Cl2
338±3 12
330
325
325
330
329
329
(Z)-1,3-dichloroprop-1-ene
C3 H4 Cl2
338±3 12
332
327
327
331
281
281
287
287
287
308
314
314
318
prop-2-yn-1-ol
methoxyethyne
C3 H4 O
286
prop-1-yn-1-ol
C3 H4 O
309
4-methylthiadiazole
C3 H4 N2 S
320
311
311
319
318
1,2,3-trichloropropane
C3 H5 Cl3
383 9
363
356
356
362
363
2-bromoprop-1-ene
C3 H5 Br
346±7 12
306
302
302
306
2-chloroprop-1-ene
C3 H5 Cl
296±1 12
294
291
291
294
3-bromoprop-1-ene
C3 H5 Br
317 12
309
306
306
309
3-chloroprop-1-ene
C3 H5 Cl
307 12
298
294
294
297
294
294
297
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
288
S0 (J/mol K)
166
(Z)-1-fluoroprop-1-ene
C3 H5 F
298±6 12
288
285
285
287
288
(E)-1-fluoroprop-1-ene
C3 H5 F
298±6 12
286
283
283
285
285
2-fluoroprop-1-ene
C3 H5 F
296 12
283
280
280
283
283
3-fluoroprop-1-ene
C3 H5 F
300 12
286
284
284
287
286
286
3-hydroxypropanenitrile
C3 H5 NO
331 12
312
308
308
313
313
313
ethyl cyanate
C3 H5 NO
314
309
309
314
314
314
propanenitrile
C3 H5 N
285 12
284
281
281
284
(Z)-1-chloroprop-1-ene
C3 H5 Cl
300 12
300
297
297
299
300
300
(E)-1-chloroprop-1-ene
C3 H5 Cl
300 12
284
281
281
284
284
284
(2S)-2-(chloromethyl)oxirane
C3 H5 ClO
312
307
307
312
311
311
(2R)-2-(chloromethyl)oxirane
C3 H5 ClO
311
306
306
310
310
310
C3 H5 N
288
282
282
288
287
287
4,5-dihydroisoxazole
C3 H5 NO
288
285
285
292
acrylamide
C3 H5 NO
301±1 12
313
297
297
300
314
314
C3 H5 ClO2
373±1 12
348
348
358
356
356
(1E)-1-bromo-1-propene
C3 H5 Br
305 12
297
297
300
(1Z)-1-bromo-1-propene
C3 H5 Br
318±7 12
295
296
263
263
263
263
263
263
358
351
352
357
prop-2-yn-1-amine
methyl 2-chloroacetate
1-propen-3-yl
1,2-dibromopropane
C3 H5
C3 H6 Br2
377 12
300
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
167
1,2-difluoropropane
C3 H6 F2
325±7 12
315
309
309
314
315
315
1,2-dichloropropane
C3 H6 Cl2
355 12
334
328
328
334
334
334
1,3,5-trioxane
C3 H6 O3
287±3 12
289
285
285
288
289
1,2,4-trioxane
C3 H6 O3
306
301
301
306
307
307
1,3-dichloropropane
C3 H6 Cl2
341
335
335
340
340
340
1,3-dioxolane
C3 H6 O2
291
299
299
295
293
293
propan-2-one
C3 H6 O
295 11
310
297
297
298
301
301
dimethyl carbonate
C3 H6 O3
322 9
343
333
333
343
342
342
ethyl formate
C3 H6 O2
328±1 12
317
311
311
317
316
316
methyl acetate
C3 H6 O2
323±3 11
328
316
316
327
327
327
(2R)-2-methyloxirane
C3 H6 O
287 11
280
276
276
280
280
280
oxetane
C3 H6 O
265±1 12
277
276
276
279
280
280
propanal
C3 H6 O
305±1 11
293
289
289
293
293
293
propanoic acid
C3 H6 O2
310±22 12
317
311
311
318
317
317
C3 H6
267 12
256
263
263
256
264
264
324
315
315
324
322
prop-1-ene
thiethane 1,1-dioxide
368±1 12
C3 H6 O2 S
1,3-dithiolane
C3 H6 S2
323 11
324
322
322
325
323
323
2,2-dichloropropane
C3 H6 Cl2
325 12
328
321
321
328
328
328
C3 H6 O
308 12
294
291
291
294
295
295
prop-2-en-1-ol
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
286
286
S0 (J/mol K)
thiethane
C3 H6 S
dimethylcyanamide
285 11
287
284
284
286
C3 H6 N2
317
311
311
318
cyclopropanol
C3 H6 O
277
274
274
277
277
277
methoxyethene
C3 H6 O
285
283
283
285
285
285
4,5-dihydro-1H-pyrazole
C3 H6 N2
283
280
280
284
283
283
237
308 12
C3 H6
238±1 11
237
235
235
237
237
1-hydroxypropan-2-one
C3 H6 O2
343 9
327
320
320
326
327
oxiran-2-ylmethanol
C3 H6 O2
322 9
309
304
304
310
310
387
378
378
387
386
364
365
365
280
280
cyclopropane
310
168
dichloro-ethenyl-methylsilane
C3 H6 Cl2 Si
1,3-dichloropropan-2-ol
C3 H6 Cl2 O
403 9
356
356
2,3-dichloropropan-1-ol
C3 H6 Cl2 O
396 9
359
359
2-methyloxirane
C3 H6 O
287 12
280
276
276
280
1-bromopropane
C3 H7 Br
331 12
319
315
315
319
1-chloropropane
C3 H7 Cl
317±2 12
307
303
303
307
307
307
1-fluoropropane
C3 H7 F
304 12
295
291
291
295
295
295
2-bromopropane
C3 H7 Br
316 12
315
310
310
315
2-chloropropane
C3 H7 Cl
306 12
303
299
299
303
303
303
2-fluoropropane
C3 H7 F
293 12
293
289
289
293
293
293
2-nitropropane
C3 H7 NO2
344 12
341
335
335
343
343
343
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
alanine
C3 H7 NO2
332
328
328
332
334
prop-2-en-1-amine
C3 H7 N
312±1 12
294
290
290
294
294
294
cyclopropanamine
C3 H7 N
285 9
279
275
275
279
279
279
370
369
369
371
L-cysteine
C3 H7 NO2 S
propan-2-yl nitrate
C3 H7 NO3
374 12
357
348
348
356
N-methylacetamide
C3 H7 NO
320±1 12
332
336
336
337
N-methylethanimine
C3 H7 N
294
292
292
294
294
294
298
295
295
298
298
298
281
281
N,N-dimethylformamide
C3 H7 NO
326±1 12
169
propan-2-imine
C3 H7 N
297
294
294
296
(2R)-2-methylaziridine
C3 H7 N
281
278
278
281
C3 H7 NO2 Se
381
376
376
381
(2S)-2-amino-3-hydroxy-propanoic acid
C3 H7 NO3
347
343
343
348
3-chloropropan-1-ol
C3 H7 ClO
336
330
330
337
337
337
1-chloro-2-methoxyethane
C3 H7 ClO
337
331
331
336
337
337
(2S)-2-chloropropan-1-ol
C3 H7 ClO
337
328
328
335
338
1-nitropropane
C3 H7 NO2
346
318
318
349
356
N,N-dimethylthioformamide
C3 H7 NS
340
324
324
306
propanamide
C3 H7 NO
330
319
319
299
C3 H7 NO5 P−
442
433
433
441
(2R)-2-amino-3-λ 1 -selanylpropanoic acid
N-(phosphonomethyl)glycine
363 9
350±1 11
314
356
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
3-chloropropane-1,2-diol
C3 H7 ClO2
408 9
353
347
347
354
355
1-chloropropan-2-ol
C3 H7 ClO
365 9
329
324
324
330
330
330
294
288
288
prop-2-ylium
C3 H7
170
propane-1,2,3-triol
C3 H8 O3
408 9
332
330
330
331
336
336
propane-1,3-diol
C3 H8 O2
358 9
328
324
324
329
331
331
propan-1-ol
C3 H8 O
323±1 11
302
298
298
303
303
303
propane-2-thiol
C3 H8 S
324±1 12
313
307
307
313
313
313
propan-2-ol
C3 H8 O
312±5 11
297
293
293
298
298
dimethoxymethane
C3 H8 O2
336 12
323
319
319
322
324
324
methoxyethane
C3 H8 O
309 11
302
299
299
302
302
302
C3 H8
270 11
269
266
266
269
269
269
2-methoxyethanol
C3 H8 O2
359±1 12
333
326
326
331
333
propane-1-thiol
C3 H8 S
337±1 12
320
314
314
319
propane-1,2-diol
C3 H8 O2
314 12
319
314
314
319
(2S)-propane-1,2-diol
C3 H8 O2
308±7 12
319
314
314
319
(2R)-propane-1,2-diol
C3 H8 O2
308±7 12
319
314
314
319
methylsulfanylethane
C3 H8 S
333 9
323
317
317
323
C3 H8 NO5 P
461
448
448
460
C3 H8 Se
340
334
334
340
propane
N-(phosphonomethyl)glycine
methylselanylethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
1,3-dimethylurea
C3 H8 N2 O
345 9
361
349
349
360
360
(2R)-1-aminopropan-2-ol
C3 H9 NO
363±3 12
323
318
318
324
325
chloro(trimethyl)silane
C3 H9 ClSi
369 11
371
365
365
372
371
371
N-methylethanamine
C3 H9 N
336±7 12
303
299
299
303
303
303
propan-1-amine
C3 H9 N
325±1 11
304
299
299
303
304
propan-2-amine
C3 H9 N
312 11
299
295
295
300
trimethylborane
C3 H9 B
315 11
307
304
304
308
300
171
trimethyl phosphate
C3 H9 O4 P
408
403
403
409
trimethylphosphine
C3 H9 P
325
320
320
325
325
N,N-dimethylmethanamine
C3 H9 N
297
293
293
297
297
C3 H9 O3 P
408
399
399
408
isopropylphosphine
C3 H9 P
318
313
313
318
trimethylarsine
C3 H9 As
332
338
345
3-aminopropan-1-ol
C3 H9 NO
367±1 12
333
326
326
trimethylalumane
C3 H9 Al
318 9
341
338
338
342
trimethylsilane
C3 H10 Si
325±11 11
340
336
336
341
1-propaneammonium
C3 H10 N+
308
303
303
308
propane-1,3-diamine
C3 H10 N2
334
327
327
334
403
394
394
403
(methoxy-methyl-phosphoryl)oxymethane
methyl-phosphonic-acid-bis-dimethylamide
C3 H11 N2 OP
288±2 11
367±8 12
318
334
334
341
341
308
334
334
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
1,1,2,3,4,4-hexachlorobuta-1,3-diene
C4 Cl6
466±9 12
466
450
450
465
1,1,2,3,4,4-hexafluorobuta-1,3-diene
C4 F6
373 9
401
391
391
398
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
C4 F8
434±3 12
446
431
431
445
1,1,2,2,3,3,4,4-octafluorocyclobutane
C4 F8
401±1 12
416
402
402
419
172
2,3,4,5-tetrachlorothiophene
C4 Cl4 S
406
395
(Z)-but-2-enedinitrile
C4 H2 N2
314
310
310
314
315
315
(E)-but-2-enedinitrile
C4 H2 N2
314
310
310
314
315
315
furan-2,5-dione
C4 H2 O3
317±1 12
310
305
305
309
309
309
C4 H2
250 12
241
233
233
242
241
241
302
294
294
301
303
303
1,3-butadiyne
1,4-dioxine
C4 H4 O2
C4 H4
280 12
277
273
273
277
277
277
4-methylideneoxetan-2-one
C4 H4 O2
306±2 12
304
300
300
304
304
304
cyclobutane-1,3-dione
C4 H4 O2
313
307
307
314
314
314
cyclobutane-1,2-dione
C4 H4 O2
315
308
308
315
315
315
furan
C4 H4 O
267
264
264
267
C4 H4
270
266
266
269
269
269
pyridazine
C4 H4 N2
287
283
283
287
287
287
pyrimidine
C4 H4 N2
282 9
280
276
276
280
280
280
butanedinitrile
C4 H4 N2
327 12
326
321
321
326
but-1-en-3-yne
3-methylidenecyclopropene
267 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
278
278
S0 (J/mol K)
thiophene
279 11
278
275
275
278
C4 H4 N2 O2
330
325
325
330
2H-furan-5-one
C4 H4 O2
296
292
292
295
295
cyclobutadiene
C4 H4
264
264
264
264
C4 H4 N2 O2
312
304
304
311
311
311
1H-pyrimidine-2,4-dione
4-oxidopyrazin-1-ium 1-oxide
C4 H4 S
330
173
pyrazine
C4 H4 N2
445 9
286
282
282
286
286
286
oxolane-2,5-dione
C4 H4 O3
336±1 12
338
328
328
331
329
329
but-3-yn-2-one
C4 H4 O
310
304
304
310
310
310
2-methylprop-2-enenitrile
C4 H5 N
305
301
301
305
305
305
224 12
2-methyl-1,3-oxazole
C4 H5 NO
306
301
301
306
306
306
4-methyl-1,2-oxazole
C4 H5 NO
293
289
289
293
293
293
4-methyl-1,3-oxazole
C4 H5 NO
305
300
300
304
304
304
5-methyl-1,3-oxazole
C4 H5 NO
304
299
299
304
304
304
(2S)-2-aminosuccinate
C4 H5 NO4− −
339
6-amino-1H-pyrimidin-2-one
358
C4 H5 N3 O
339
331
331
337
isocyanocyclopropane
C4 H5 N
295
291
291
294
1H-pyrrole
C4 H5 N
270
267
267
270
C4 H5 Cl3 O2
436
422
422
435
C4 H5 N
292
288
288
292
ethyl 2,2,2-trichloroacetate
cyclopropanecarbonitrile
271±1 12
270
270
292
292
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
4-pyrimidinamine
C4 H5 N3
313
307
307
312
313
pyrrolidine-2,5-dione
C4 H5 NO2
320 9
328
322
322
328
326
(2E)-2-butenenitrile
C4 H5 N
311±7 12
307
303
303
306
307
307
(2Z)-2-butenenitrile
C4 H5 N
309 12
307
303
303
306
307
307
buta-1,2-diene
C4 H6
293 12
290
286
286
289
290
290
buta-1,3-diene
C4 H6
279 12
276
274
274
276
276
276
but-1-yne
C4 H6
290 12
289
284
284
289
289
289
311
311
174
1-methylimidazole
C4 H6 N2
311
308
308
311
2,3-dihydro-1,4-dioxin
C4 H6 O2
300
296
296
301
2,3-dihydrofuran
C4 H6 O
281 9
290
290
290
294
291
291
2,3-dihydrothiophene
C4 H6 S
304 11
287
284
284
287
287
287
2,5-dihydrofuran
C4 H6 O
285 12
290
285
285
289
289
289
2,5-dihydrothiophene
C4 H6 S
297 11
302
297
297
301
301
301
2-methylprop-2-enal
C4 H6 O
334±2 12
313
309
309
313
314
314
3,6-dihydrodioxine
C4 H6 O2
301
296
296
301
301
301
1-methoxypropa-1,2-diene
C4 H6 O
acetyl acetate
C4 H6 O3
cyclobutanone
C4 H6 O
cyclobutene
C4 H6
323
390±1 12
262 12
374
366
366
374
281
308
308
281
312
312
268
265
265
267
267
267
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
ethenoxyethene
C4 H6 O
ethenylsulfanylethene
C4 H6 S
2-methyl-2-propenoic acid
C4 H6 O2
methyl prop-2-enoate
334 12
175
310
312
312
308
309
309
336
329
329
300
356
356
351±1 12
331
325
325
331
331
331
C4 H6 O2
366 12
335
329
329
335
335
335
(E)-but-2-enal
C4 H6 O
317±1 12
302
299
299
302
302
302
(E)-but-2-enoic acid
C4 H6 O2
354±14 12
323
319
319
323
(Z)-but-2-enoic acid
C4 H6 O2
359±11 12
341
341
341
338
343
343
ethenyl acetate
C4 H6 O2
328 12
343
338
338
342
343
1-methylpyrazole
C4 H6 N2
294
310
310
294
(4R)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
331
326
326
333
333
(4S)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
331
325
325
332
331
butane-2,3-dione
C4 H6 O2
352
342
342
350
351
oxolan-2-one
C4 H6 O2
306
302
302
306
2-methylprop-1-en-1-one
C4 H6 O
318
313
313
317
318
318
4-methyloxetan-2-one
C4 H6 O2
314
310
310
314
314
314
277
272
272
304
276
276
308
303
303
308
308
357
350
350
357
356
356
356
2-butyne
C4 H6
306±1 12
283 12
5-methyl-1H-imidazole
C4 H6 N2
3,4-dichlorobut-1-ene
C4 H6 Cl2
371 12
1,3-dichlorobut-2-ene
C4 H6 Cl2
353 9
361
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
C4 H6 Cl2
393±16 12
364
358
358
364
364
2-isocyanopropane
C4 H7 N
400±8 12
316
311
311
316
316
316
2-methylpropanenitrile
C4 H7 N
314 12
314
309
309
314
314
314
393
385
385
394
316
312
312
316
(E)-1,4-dichlorobut-2-ene
(2S)-2-aminobutanedioic acid
butanenitrile
C4 H7 NO4
C4 H7 N
326 12
4-chlorobutanoic acid
C4 H7 ClO2
382
373
373
382
3-chlorobutanoic acid
C4 H7 ClO2
372
363
363
371
2-chlorobutanoic acid
C4 H7 ClO2
374
366
366
374
176
3-methoxypropanenitrile
C4 H7 NO
364 12
344
338
338
344
pyrrolidin-2-one
C4 H7 NO
301±1 12
310
306
306
310
3-methyl-1,3-oxazolidin-2-one
C4 H7 NO2
336
332
332
337
ethyl chloroacetate
C4 H7 ClO2
387
375
375
387
C4 H7 NO
330
325
325
2,5-dihydro-1H-pyrrole
C4 H7 N
294
287
2-pyrrolidinethione
C4 H7 NS
320
(1E)-1-fluoro-1-butene
C4 H7 F
304
(1Z)-1-fluoro-1-butene
C4 H7 F
302
(1E)-1-chloro-1-butene
C4 H7 Cl
339±7 12
316
311
311
(1Z)-1-chloro-1-butene
C4 H7 Cl
339±7 12
312
308
308
(NE)-N-ethylideneacetamide
372
310
310
330
330
330
287
291
293
293
316
316
320
300
300
304
304
304
302
302
302
312
312
312
321
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
(1E)-1-bromo-1-butene
C4 H7 Br
328
323
323
328
(1Z)-1-bromo-1-butene
C4 H7 Br
324
319
319
324
2-ethyloxirane
C4 H8 O
322±1 12
311
306
306
311
311
1,3-dioxane
C4 H8 O2
303 9
304
299
299
303
304
1,3-dithiane
C4 H8 S2
334 11
340
333
333
340
340
1,4-dichlorobutane
C4 H8 Cl2
389 12
373
365
365
372
372
1,4-dioxane
C4 H8 O2
300±1 12
309
304
304
309
308
1,4-oxathiane
C4 H8 OS
328
321
321
328
177
C4 H8
308±1 12
297
293
293
297
297
297
butan-2-one
C4 H8 O
340±1 11
338
333
333
336
340
340
2-methylpropanoic acid
C4 H8 O2
352±15 12
345
338
338
346
345
345
3-methylthietane
C4 H8 S
315
311
311
315
315
(2S)-2,4-diamino-4-oxo-butanoic acid
C4 H8 N2 O3
410
408
408
409
1-chloro-2-(2-chloroethoxy)ethane
C4 H8 Cl2 O
423 9
404
394
394
403
butanal
C4 H8 O
343±1 11
321
317
317
321
butanoic acid
C4 H8 O2
357±5 12
350
342
342
350
(Z)-but-2-en-1-ol
C4 H8 O
326
323
323
326
but-1-ene
349
349
(Z)-but-2-ene
C4 H8
301 12
302
299
299
301
302
302
ethyl acetate
C4 H8 O2
360±1 12
338
331
331
338
337
337
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
178
ethoxyethene
C4 H8 O
349±1 12
312
307
307
348
338
338
2-methylpropanal
C4 H8 O
323±12 12
323
317
317
323
323
323
methylcyclopropane
C4 H8
286 12
283
280
280
283
283
283
2-methylprop-1-ene
C4 H8
293 12
290
286
286
289
propyl formate
C4 H8 O2
368±1 12
350
341
341
350
tetrahydrothiophene 1,1-dioxide
C4 H8 O2 S
346±3 12
344
339
339
347
oxolane
C4 H8 O
299±3 11
296
291
291
298
(E)-but-2-ene-1,4-diol
C4 H8 O2
383±7 12
348
348
356
(Z)-but-2-ene-1,4-diol
C4 H8 O2
385±3 12
356
317
317
357
(E)-but-2-en-1-ol
C4 H8 O
324
320
320
324
methyl propanoate
C4 H8 O2
356
345
345
356
3-aminobutyronitrile
C4 H8 N2
340
333
333
340
thiolane
C4 H8 S
306
302
302
306
360 12
310 11
290
306
thiolane 1-oxide
C4 H8 OS
330
309
309
331
2-methoxy-1,3-dioxolane
C4 H8 O3
348
356
356
349
cyclobutanol
C4 H8 O
300
296
296
301
301
but-3-en-2-ol
C4 H8 O
321
316
316
322
322
cyclobutane
C4 H8
265±1 12
264
261
261
264
(E)-2-butene
C4 H8
296±1 12
298
295
295
298
306
264
298
298
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
309
308
308
S0 (J/mol K)
179
2,2-dimethyloxirane
C4 H8 O
301 9
309
303
303
2-methyl-1,3-dioxolane
C4 H8 O2
318 9
324
319
319
1-bromobutane
C4 H9 Br
375±6 12
351
345
345
351
1-chloro-2-methylpropane
C4 H9 Cl
344 9
334
328
328
334
334
334
1-chlorobutane
C4 H9 Cl
357±2 12
340
334
334
339
339
339
2-bromo-2-methylpropane
C4 H9 Br
333 12
339
332
332
339
2-bromobutane
C4 H9 Br
362±1 12
345
339
340
345
2-chloro-2-methylpropane
C4 H9 Cl
318±1 12
327
321
321
328
(2R)-2-chlorobutane
C4 H9 Cl
360 12
328
328
morpholine
C4 H9 NO
232 9
306
301
301
306
N-methylpropanamide
C4 H9 NO
341
334
334
340
301
298
298
301
pyrrolidine
C4 H9 N
310±1 12
326
(2S,3R)-2-amino-3-hydroxybutanoic acid
C4 H9 NO3
373
367
367
373
N-ethylacetamide
C4 H9 NO
355
347
347
355
3-chlorobutan-1-ol
C4 H9 ClO
363
355
355
363
2-chlorobutan-1-ol
C4 H9 ClO
360
354
354
360
1-chloro-2-ethoxyethane
C4 H9 ClO
369
361
361
369
345
339
340
345
344
338
339
344
1-bromo-2-methylpropane
C4 H9 Br
(2S)-2-bromobutane
C4 H9 Br
256±6 12
306
340
363
369
369
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
(2R)-2-bromobutane
C4 H9 Br
345
339
340
345
butanamide
C4 H9 NO
360
357
357
363
2-methyl-2-nitropropane
C4 H9 NO2
362 12
362
354
354
362
363
N,N-dimethylacetamide
C4 H9 NO
351±1 12
359
336
336
354
358
C4 H9 F
305 12
320
313
313
320
320
1,2-dimethoxyethane
C4 H10 O2
385±1 12
365
357
357
364
365
butane-1,4-diol
C4 H10 O2
379±3 12
357
349
349
358
358
butane-1-thiol
C4 H10 S
375 12
352
344
344
350
351
butan-1-ol
C4 H10 O
362 12
335
329
329
335
335
2-methylpropan-1-ol
C4 H10 O
349±1 12
327
322
322
328
329
2-methylpropane-2-thiol
C4 H10 S
338 12
337
329
329
337
337
(3R)-butane-1,3-diol
C4 H10 O2
375±8 12
356
348
348
358
(3S)-butane-1,3-diol
C4 H10 O2
375±8 12
356
348
348
358
C4 H10
307±4 12
301
296
296
300
(2-hydroxyethoxy)ethan-2-ol
C4 H10 O3
440 12
396
385
385
396
ethylsulfanylethane
C4 H10 S
368 11
356
349
349
356
2-methylpropane
C4 H10
295±1 12
302
298
298
C4 H10 O
342 12
333
329
329
332
303
302
302
303
2-fluoro-2-methylpropane
180
butane
2-methoxypropane
pyrrolidin-1-ium
C4 H10 N+
320
351
300
356
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
335
335
378
378
S0 (J/mol K)
2-ethoxyethanol
C4 H10 O2
399 12
363
356
356
363
1-methoxypropane
C4 H10 O
352±1 12
335
329
329
334
2-(2-hydroxyethylsulfanyl)ethanol
C4 H10 O2 S
451 9
420
406
406
420
trimethoxymethane
C4 H10 O3
385
378
378
384
butane-1,4-dithiol
C4 H10 S2
397
387
387
395
C4 H10 ClO3 P
466
455
455
466
1-[chloro(ethoxy)phosphoryl]oxyethane
C4 H10 O4 S
419±3 12
452
443
443
451
(2S)-butane-2-thiol
C4 H10 S
366±1 12
344
337
337
343
ethyldisulfanylethane
C4 H10 S2
414±1 12
378
368
368
378
440
422
422
437
diethyl sulfate
181
diethyl sulfite
C4 H10 O3 S
butane-2,3-diol
C4 H10 O2
387±17 12
352
344
344
353
(2R,3R)-butane-2,3-diol
C4 H10 O2
375±8 12
353
345
345
354
(2S,3S)-butane-2,3-diol
C4 H10 O2
375±8 12
353
345
345
354
357
(2R,3S)-butane-2,3-diol
C4 H10 O2
419±9 12
352
345
345
354
355
(2R)-butan-2-ol
C4 H10 O
349±7 12
329
323
323
329
329
(2S)-butan-2-ol
C4 H10 O
349±7 12
329
324
324
330
butane-1,2-diol
C4 H10 O2
373 12
359
355
355
360
(2S)-butane-1,2-diol
C4 H10 O2
350
344
344
351
(2R)-butane-1,2-diol
C4 H10 O2
347
343
343
348
329
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
335
335
345
345
S0 (J/mol K)
ethoxyethane
C4 H10 O
343±1 11
334
329
329
334
2-methylpropan-2-ol
C4 H10 O
327±1 11
323
316
316
324
2-hydroperoxy-2-methylpropane
C4 H10 O2
364±1 12
345
336
336
346
1,1-dimethoxyethane
C4 H10 O2
373 9
359
353
353
358
2-methylpropane-1-thiol
C4 H10 S
363 12
341
341
2-methylsulfanylpropane
C4 H10 S
361±3 12
349
343
343
349
C4 H11 NO2
429±1 12
391
381
381
389
N-ethylethanamine
C4 H11 N
352 12
335
329
329
335
2-methylpropan-1-amine
C4 H11 N
352±1 12
330
324
324
330
butan-1-amine
C4 H11 N
364±1 12
336
330
330
335
(2S)-butan-2-amine
C4 H11 N
353±4 12
330
324
324
330
2-methylpropan-2-amine
C4 H11 N
333±7 12
324
317
317
325
2-aminobutan-1-ol
C4 H11 NO
385 12
356
349
349
357
diethyl hydrogen phosphate
C4 H11 O4 P
465
452
452
466
tert-butylphosphine
C4 H11 P
341
334
334
342
tert-butylarsine
C4 H11 As
355
345
347
356
diethylarsine
C4 H11 As
377
365
368
377
diethylphosphine
C4 H11 P
360
352
352
360
359
353
353
359
2-(2-hydroxyethylamino)ethanol
182
2-(dimethylamino)ethanol
C4 H11 NO
384±1 12
348
349
349
336
336
342
360
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
tetramethylammonium
C4 H12 N+
322
315
315
322
tetramethylphosphonium
C4 H12 P+
360
355
355
362
497
497
507
416 9
tetramethoxysilane
C4 H12 O4 Si
tetramethylalumanuide
C4 H12 Al−
409
403
403
tetramethylborate
C4 H12 B−
348
342
342
350
C4 H12 FN2 OP
441
432
432
440
376
371
371
378
340
334
334
339
N-[dimethylamino(fluoro)phosphoryl]-Nmethylmethanamine
355±10 11
183
tetramethylsilane
C4 H12 Si
N-methyl-1-propanaminium
C4 H12 N+
2-(2-aminoethylamino)ethanol
C4 H12 N2 O
447±1 12
395
384
384
395
C4 H13 N3
444±1 12
397
386
386
396
379
370
370
379
456
442
442
456
N-(2-aminoethyl)ethane-1,2-diamine
2,3,4,5,6-pentafluoropyridine
C5 F5 N
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
C5 Cl6
456 12
thiophene-2-carbonitrile
C5 H3 NS
324
319
319
324
324
324
thiophene-3-carbonitrile
C5 H3 NS
324
319
319
323
323
323
2,6-difluoropyridine
C5 H3 F2 N
323
317
317
323
323
323
C5 H4
303
294
294
303
303
2,4-cyclopentadien-1-one
C5 H4 O
295
291
291
295
295
3-fluoropyridine
C5 H4 FN
306
301
301
305
306
penta-1,3-diyne
295
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
184
4-chloropyridine
C5 H4 ClN
317
312
312
317
317
pyran-4-one
C5 H4 O2
310
305
305
309
309
pyran-4-thione
C5 H4 OS
321
316
316
320
320
thiopyran-4-thione
C5 H4 S2
334
329
329
334
334
furan-2-carbaldehyde
C5 H4 O2
316
313
313
316
2-fluoropyridine
C5 H4 FN
305
300
300
305
2-bromopyridine
C5 H4 BrN
329
323
324
329
3-chloropyridine
C5 H4 ClN
318
312
312
317
3-bromopyridine
C5 H4 BrN
330
324
324
329
2-chloropyridine
C5 H4 ClN
317
312
312
cyclopent-4-ene-1,3-dione
C5 H4 O2
320
315
3-methylfuran-2,5-dione
C5 H4 O3
346
7H-purin-6-amine
C5 H5 N5
C5 H5 N5 O
2-amino-3,7-dihydropurin-6-one
pyridine
C5 H5 N
333±1 12
380 9
283±1 12
309
305
317
317
317
317
317
315
321
320
339
339
346
345
344
337
337
344
368
358
358
367
281
278
278
281
281
281
315
309
309
314
314
314
279
279
1,2,3-pentatriene
C5 H6
cyclopenta-1,3-diene
C5 H6
274 12
279
276
276
279
1-penten-3-yne
C5 H6
313 12
332
329
329
332
2-methylbut-1-en-3-yne
C5 H6
280 12
299
294
294
300
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
307
S0 (J/mol K)
2-methylfuran
C5 H6 O
2-methylpyrimidine
C5 H6 N2
2-methylthiophene
C5 H6 S
3-methylfuran
309 12
185
307
302
302
308
307
308
302
302
308
342
321 12
322
315
315
321
321
321
C5 H6 O
310 12
308
302
302
307
307
307
3-methylthiophene
C5 H6 S
321 12
320
314
314
320
320
320
4H-pyran
C5 H6 O
301
295
295
300
301
301
5-methylpyrimidine
C5 H6 N2
308
334
334
308
308
(Z)-pent-3-en-1-yne
C5 H6
301
295
295
301
301
329
323
323
329
328
318
312
312
318
318
318
289
289
302
302
300±6 12
5-methyl-3H-furan-2-one
C5 H6 O2
furan-2-ylmethanol
C5 H6 O2
pyridinium
C5 H6 N+
289
285
285
289
C5 H6 N2 O2
351
345
345
351
302
296
296
302
5-methyl-1H-pyrimidine-2,4-dione
(E)-pent-3-en-1-yne
C5 H6
358 9
300±6 12
301
furan-2-ylmethanethiol
C5 H6 OS
349
341
341
349
ethyl prop-2-ynoate
C5 H6 O2
363
355
355
364
cyclopent-3-en-1-one
C5 H6 O
307
303
303
307
306
306
cyclopent-2-en-1-one
C5 H6 O
307
303
303
307
306
306
309
304
304
309
338
332
332
337
338
338
1-penten-4-yne
3-methylbut-2-enenitrile
C5 H6
C5 H7 N
307 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
cyclobutanecarbonitrile
C5 H7 N
315
310
310
315
1-methylpyrrole
C5 H7 N
308±1 12
297
293
293
297
297
297
C5 H7 NO2
414 12
397
384
384
397
396
396
pent-1-yne
C5 H8
330 12
321
314
314
321
2-methylbuta-1,3-diene
C5 H8
315±1 12
311
307
307
310
311
311
3,3-dimethylcyclopropene
C5 H8
310
305
305
310
310
310
3,4-dihydro-2H-pyran
C5 H8 O
305
300
300
305
305
3,6-dihydro-2H-pyran
C5 H8 O
305
300
300
305
cyclopentanone
C5 H8 O
315±2 12
313
309
309
314
313
C5 H8
291±1 12
290
287
287
291
291
ethyl prop-2-enoate
C5 H8 O2
407 12
368
359
359
367
methyl 2-methylprop-2-enoate
C5 H8 O2
401±1 12
368
358
358
368
oxan-4-one
C5 H8 O2
338
331
331
337
ethyl 2-cyanoacetate
186
cyclopentene
291
367
(3E)-penta-1,3-diene
C5 H8
316 12
316
312
312
316
316
316
(3Z)-penta-1,3-diene
C5 H8
323 12
318
315
315
317
318
318
1,5-dimethylpyrazole
C5 H8 N2
315
310
310
315
315
292
288
288
292
291
penta-1,4-diene
C5 H8
334 12
pyrrolidine-1-carbonitrile
C5 H8 N2
349
338
338
morpholine-4-carbonitrile
C5 H8 N2 O
346
338
338
346
291
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
pentane-2,4-dione
C5 H8 O2
1-cyclopropylethanone
C5 H8 O
362 9
378
373
373
376
378
334
328
328
333
334
187
spiropentane
C5 H8
283 12
293
288
288
293
3-methyl-1,2-butadiene
C5 H8
322±1 12
322
316
316
321
321
2,3-pentadiene
C5 H8
329 12
326
320
320
325
325
1,2-pentadiene
C5 H8
335 12
322
317
317
322
322
pent-2-yne
C5 H8
305 12
345
340
340
345
343
3-methyl-1-butyne
C5 H8
320 12
318
311
311
318
318
penta-1,3-diene
C5 H8
325±7 12
316
312
312
316
316
3-methylbut-3-en-2-one
C5 H8 O
360±1 12
344
336
336
1,2,3,6-tetrahydropyridine
C5 H9 N
308
302
302
308
308
1,3-dimethylimidazol-1-ium
C5 H9 N2
334
327
327
333
333
2,2-dimethylpropanenitrile
C5 H9 N
331 12
339
331
331
339
2-aminopentanedioic acid
C5 H9 NO4
510±25 12
434
424
424
435
4-methyl-2,6,7-trioxa-1λ 5 -
C5 H9 O4 P
365
355
355
392
348
342
342
348
343
phosphabicyclo[2.2.2]octane 1-oxide
pentanenitrile
C5 H9 N
366 12
(2S)-pyrrolidine-2-carboxylic acid
C5 H9 NO2
358
355
355
360
2-chloropentanoic acid
C5 H9 ClO2
404
400
400
405
344
343
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
341
341
S0 (J/mol K)
3-chloropentanoic acid
C5 H9 ClO2
409
403
403
407
4-chloropentanoic acid
C5 H9 ClO2
410
401
401
409
4-methyl-2,6,7-trioxa-1-
C5 H9 O3 P
373
362
362
368
C5 H9 O3 PS
378
386
386
403
methyl 2-chlorobutanoate
C5 H9 ClO2
411
400
400
411
methyl 3-chlorobutanoate
C5 H9 ClO2
414
401
401
415
methyl 4-chlorobutanoate
C5 H9 ClO2
421
408
408
421
N-acetyl-N-methyl-acetamide
C5 H9 NO2
397
388
388
397
1-methyl-2-pyrrolidinone
C5 H9 NO
343±6 12
341
337
337
341
2-isocyano-2-methylpropane
C5 H9 N
420±9 12
341
333
333
341
1-methyl-2-pyrrolidinethione
C5 H9 NS
348 9
355
352
352
354
(5R)-5-methyl-2-pyrrolidinethione
C5 H9 NS
350
343
343
350
phosphabicyclo[2.2.2]octane
4-methyl-1-thioxo-2,6,7-trioxa-1phosphabicyclo[2.2.2]octane
188
(1E)-1-fluoro-1-pentene
C5 H9 F
376±8 12
336
330
330
335
336
336
(1Z)-1-fluoro-1-pentene
C5 H9 F
376±8 12
333
328
328
333
333
333
(1E)-1-chloro-1-pentene
C5 H9 Cl
347
341
341
347
347
(1Z)-1-chloro-1-pentene
C5 H9 Cl
337
337
343
(1E)-1-bromo-1-pentene
C5 H9 Br
353
353
359
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
(1Z)-1-bromo-1-pentene
C5 H9 Br
355
348
349
355
1,1-dimethylcyclopropane
C5 H10
308 12
310
305
305
310
310
pent-1-ene
C5 H10
347±1 12
325
321
321
325
325
2,2-dimethylpropanal
C5 H10 O
301±7 12
348
340
340
349
pentan-2-one
C5 H10 O
379 12
369
364
364
369
380
C5 H10
334±1 12
325
320
320
325
325
3-methylbutanoic acid
C5 H10 O2
390 9
372
364
364
373
pentan-3-one
C5 H10 O
370 12
343
361
361
370
butyl formate
C5 H10 O2
408±1 12
382
372
372
382
cyclopentane
C5 H10
293 12
285
315
315
285
ethyl (2S)-2-hydroxypropanoate
C5 H10 O3
456±1 12
405
394
394
407
ethyl propanoate
C5 H10 O2
403±1 12
388
375
375
388
442
436
436
445
3-methylbut-1-ene
189
(2S)-2,5-diamino-5-oxo-pentanoic acid
C5 H10 N2 O3
2-methylpropyl formate
C5 H10 O2
407 12
380
376
376
379
tert-butyl formate
C5 H10 O2
372±1 12
361
354
354
361
pentanoic acid
C5 H10 O2
400±3 12
382
372
372
382
propyl acetate
C5 H10 O2
403±1 12
371
362
362
371
[(2S)-oxolan-2-yl]methanol
C5 H10 O2
374±1 12
349
343
343
348
oxane
C5 H10 O
234 9
308
304
304
308
371
325
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
323
323
S0 (J/mol K)
C5 H10 O2
399±1 12
389
375
375
389
(Z)-pent-2-ene
C5 H10
347±1 12
334
330
330
333
(E)-pent-2-ene
C5 H10
343 12
330
325
325
330
cyclopentanol
C5 H10 O
363 11
338
327
327
333
2-methyltetrahydrofuran
C5 H10 O
249±5 12
330
323
323
334
3-methylbutan-2-one
C5 H10 O
371±1 12
357
350
350
359
diethylcyanamide
C5 H10 N2
343
337
337
343
C5 H10 N2 O
368
363
363
369
methyl butanoate
1,3-dimethylimidazolidin-2-one
190
thiane
C5 H10 S
323 11
323
318
318
323
diethyl carbonate
C5 H10 O3
404 9
406
393
393
407
2-methoxyethyl acetate
C5 H10 O3
412
402
402
410
(1R,2S)-1,2-dimethylcyclopropane
C5 H10
310 12
315
310
310
315
315
(1R,2R)-1,2-dimethylcyclopropane
C5 H10
317 12
314
309
309
314
314
ethylcyclopropane
C5 H10
331±7 12
314
309
309
314
314
1-methylcyclobutane
C5 H10
295±6 12
306
301
301
306
2-methylbut-1-ene
C5 H10
340±1 12
329
324
324
328
2-methylbut-2-ene
C5 H10
339±1 12
332
328
328
331
337
331
331
337
selenane
C5 H10 Se
332
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-
C5 H10 O5
406
406
2,3,4-triol
C5 H10 O2 S
372±1 12
372
365
365
375
2-methylbutanal
C5 H10 O
368±1 12
360
353
353
359
2-methylthiolane
C5 H10 S
349 9
329
329
335
1-bromopentane
C5 H11 Br
410 12
383
376
376
382
1-chloro-3-methylbutane
C5 H11 Cl
401 12
366
358
358
366
1-chloropentane
C5 H11 Cl
397±1 12
372
364
364
371
442
433
433
443
3-methylthiolane 1,1-dioxide
191
(2S)-2-amino-4-methylsulfanylbutanoic acid
C5 H11 NO2 S
1-methylpyrrolidine
C5 H11 N
329±1 12
328
324
324
329
piperidine
C5 H11 N
337 12
310
305
305
310
C5 H11 NO2 Se
460
450
449
460
trimethyl glycine
C5 H11 NO2
373
365
365
373
valine
C5 H11 NO2
386
378
378
386
(2S)-2-amino-4-methylselanyl-butanoic acid
1-fluoro-2-methylbutane
C5 H11 F
373±8 12
355
348
348
355
1-bromo-3-methylbutane
C5 H11 Br
392±8 12
379
371
372
379
(2S)-1-bromo-2-methylbutane
C5 H11 Br
386±8 12
378
371
372
378
(2R)-1-bromo-2-methylbutane
C5 H11 Br
392±8 12
378
371
372
378
1-bromo-2,2-dimethylpropane
C5 H11 Br
363±8 12
368
359
360
368
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
338
338
S0 (J/mol K)
2-bromo-3-methylbutane
C5 H11 Br
383±8 12
371
363
364
371
3-bromopentane
C5 H11 Br
392±8 12
376
368
369
375
2-bromopentane
C5 H11 Br
392±8 12
374
365
365
374
2-fluoro-2-methylbutane
C5 H11 F
344±7 12
350
342
342
350
1-fluoropentane
C5 H11 F
384 12
361
354
354
360
192
N,N-diethylformamide
C5 H11 NO
374
366
366
374
N,N-dimethylpropanamide
C5 H11 NO
377
379
379
374
N-tert-butylformamide
C5 H11 NO
352
370
370
353
327
321
321
328
375±1 12
phosphinane
C5 H11 P
pentane-1,5-diol
C5 H12 O2
434±1 12
392
384
384
393
pentan-1-ol
C5 H12 O
401±10 12
360
353
353
360
2-methylbutan-1-ol
C5 H12 O
391±5 12
361
354
354
361
2-methylbutan-2-ol
C5 H12 O
365±3 12
353
346
346
355
pentan-3-ol
C5 H12 O
382 12
360
353
353
360
2-(2-methoxyethoxy)ethanol
C5 H12 O3
476 9
428
416
416
428
2-methylbutane
C5 H12
344 12
333
328
328
333
pentane
C5 H12
349±1 12
338
333
333
338
408
396
396
409
367
360
360
367
1,1,3,3-tetramethylurea
1-ethoxypropane
C5 H12 N2 O
C5 H12 O
388±1 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
378
378
S0 (J/mol K)
C5 H12
306 12
326
319
319
327
1-methoxybutane
C5 H12 O
390±1 12
367
360
360
367
1,1,1-trimethoxyethane
C5 H12 O3
409
402
402
409
2-methoxy-2-methylpropane
C5 H12 O
358±1 12
359
356
356
359
3-methylbutane-1-thiol
C5 H12 S
401 12
379
370
370
378
3-methylbutan-1-ol
C5 H12 O
390±5 12
362
355
355
363
1-ethoxy-2-methoxyethane
C5 H12 O2
397
388
388
397
(2R)-pentan-2-ol
C5 H12 O
391±8 12
361
354
354
362
(2S)-pentan-2-ol
C5 H12 O
391±8 12
360
353
353
360
ethoxymethoxyethane
C5 H12 O2
418 9
394
386
386
393
2,2-dimethylpropan-1-ol
C5 H12 O
370 9
353
344
344
354
2-propoxyethanol
C5 H12 O2
438 12
398
388
388
398
1-methylsulfanylbutane
C5 H12 S
412 12
388
379
379
387
2-methoxybutane
C5 H12 O
382±2 12
358
358
363
3-methylbutan-2-ol
C5 H12 O
382±4 12
357
349
349
357
2,2-dimethylpropane-1,3-diol
C5 H12 O2
410±9 12
374
365
365
375
pentane-2,4-diol
C5 H12 O2
403±20 12
382
373
373
383
pentane-2-thiol
C5 H12 S
406±1 12
369
369
N-ethylpropan-1-amine
C5 H13 N
393±8 12
354
354
neopentane
193
361
361
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
300
300
S0 (J/mol K)
1-[ethoxy(methyl)phosphoryl]oxyethane
C5 H13 O3 P
472
460
460
472
1,1,3,3-tetramethylguanidine
C5 H13 N3
367
356
356
365
N-ethyl-N-methylethanamine
C5 H13 N
376±2 12
358
358
365
C5 H13 NO2
471 12
418
418
434
C5 H13 N
403±1 12
368
361
361
368
C5 H14 N+
353
345
345
353
C5 H14 NO+
384
374
374
391
N,N-dimethyl-1-propanaminium
C5 H14 N+
366
359
359
366
pentane-1,5-diamine
C5 H14 N2
398
388
388
398
453
443
443
454
391
403
2-[2-hydroxyethyl(methyl)amino]ethanol
pentan-1-amine
ethyl(trimethyl)azanium
2-hydroxyethyl(trimethyl)azanium
194
N-[dimethylamino(methyl)phosphoryl]-N-
451 9
C5 H15 N2 OP
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene
C6 F6
382±1 12
403
391
1,2,3,4,5,6-hexachlorobenzene
C6 Cl6
437 12
460
446
1-chloro-2,3,4,5,6-pentafluorobenzene
C6 F5 Cl
412
401
401
412
1,2,3,4,5-pentafluorobenzene
C6 HF5
383
373
373
383
1,2,3,4-tetrafluorobenzene
C6 H2 F4
364
355
355
364
1,2,3,5-tetrafluorobenzene
C6 H2 F4
364
355
355
363
1,2,4,5-tetrafluorobenzene
C6 H2 F4
364
355
355
363
C6 H2
299
287
287
302
1,3,5-hexatriyne
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
1,2,4-trichlorobenzene
C6 H3 Cl3
1,2,4-trifluorobenzene
379±3 12
195
378
369
369
378
C6 H3 F3
345
337
337
344
1,3,5-trifluorobenzene
C6 H3 F3
335
327
327
335
1,2,3-trichlorobenzene
C6 H3 Cl3
370±1 12
376
368
368
376
1,3,5-trichlorobenzene
C6 H3 Cl3
363 12
379
370
370
379
1,2-dibromobenzene
C6 H4 Br2
377±8 12
371
363
364
371
1,2-dichlorobenzene
C6 H4 Cl2
342 12
348
341
341
348
1,2-difluorobenzene
C6 H4 F2
321 12
326
320
320
326
1,3-dichlorobenzene
C6 H4 Cl2
344±1 12
349
342
342
349
1,3-difluorobenzene
C6 H4 F2
320 12
326
319
319
325
1,3-dibromobenzene
C6 H4 Br2
366±1 12
373
365
366
372
1-chloro-2-nitrobenzene
C6 H4 ClNO2
371±1 12
358
349
349
357
1-chloro-3-nitrobenzene
C6 H4 ClNO2
373±1 12
380
371
371
378
1-chloro-4-nitrobenzene
C6 H4 ClNO2
367 12
379
371
371
378
1-fluoro-4-nitrobenzene
C6 H4 FNO2
368
359
359
366
pyridine-2-carbonitrile
C6 H4 N2
327
321
321
327
327
327
cyclohexa-3,5-diene-1,2-dione
C6 H4 O2
329
323
323
329
329
329
pyridine-3-carbonitrile
C6 H4 N2
327
321
321
327
327
327
pyridine-4-carbonitrile
C6 H4 N2
327
321
321
327
378
325
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
1,4-dichlorobenzene
C6 H4 Cl2
337 12
349
342
342
349
1,4-difluorobenzene
C6 H4 F2
314 12
314
308
308
314
C6 H4 ClO2 P
376
365
365
375
C6 H4
294
290
290
293
293
293
332
327
327
332
332
332
331
326
326
331
343
336
336
342
2-chloro-1,3,2-benzodioxaphosphole
bicyclo[2.2.0]hexa-1(4),2,5-triene
320 9
196
cyclohexa-2,5-diene-1,4-dione
C6 H4 O2
pyridine-2-carbaldehyde
C6 H5 NO
3-chlorophenol
C6 H5 ClO
pyridine-3-carbaldehyde
C6 H5 NO
332
326
326
332
pyridine-4-carbaldehyde
C6 H5 NO
332
327
327
332
bromobenzene
C6 H5 Br
325±1 12
331
325
325
331
chlorobenzene
C6 H5 Cl
314 12
319
314
314
319
fluorobenzene
C6 H5 F
302±1 12
302
297
297
301
nitrobenzene
C6 H5 NO2
350±8 11
344
337
337
342
3,5-dichloroaniline
C6 H5 Cl2 N
377
368
368
376
2,6-dichloroaniline
C6 H5 Cl2 N
373
364
364
372
4-chlorobenzenethiol
C6 H5 SCl
372
356
356
365
dichloro(phenyl)phosphane
C6 H5 Cl2 P
406
391
391
403
4-chlorophenol
C6 H5 ClO
345±1 12
343
337
337
342
2-chloroaniline
C6 H6 ClN
356 12
345
338
338
344
351±1 12
332
319
319
301
342
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
268
S0 (J/mol K)
2-ethenylfuran
C6 H6 O
197
322
317
317
322
benzene-1,3-diol
C6 H6 O2
331±19 12
337
330
330
335
benzene
C6 H6
269 11
268
264
264
268
268
benzenethiol
C6 H6 S
337 12
340
328
328
335
334
fulvene
C6 H6
298
294
294
298
298
phenol
C6 H6 O
315 12
312
308
308
312
4-nitroaniline
C6 H6 N2 O2
378±1 12
376
366
366
373
4-chloroaniline
C6 H6 ClN
356 12
344
337
337
343
4-fluoroaniline
C6 H6 FN
336
330
330
335
4-bromoaniline
C6 H6 BrN
359
352
352
358
hexa-1,5-diyne
C6 H6
335
326
326
336
benzeneselenol
C6 H6 Se
333
327
328
352
benzene-1,2-diol
C6 H6 O2
339±8 12
338
333
333
336
336
benzene-1,4-diol
C6 H6 O2
348±5 12
338
333
333
336
337
2-methylpyridine
C6 H7 N
325±1 12
328
321
321
329
4-methylpyridine
C6 H7 N
319 12
335
304
304
335
aniline
C6 H7 N
319±1 11
316
311
311
316
3-methylpyridine
C6 H7 N
325 12
309
304
304
309
357
346
346
352
3-(hydroxymethyl)pyridine
C6 H7 NO
298
312
335
309
335
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
198
phenylphosphane
C6 H7 P
324
318
318
324
phenylarsane
C6 H7 As
337
329
331
337
1H-phosphepine
C6 H7 P
331
325
325
331
1H-arsepine
C6 H7 As
344
337
337
344
1-methylpyridinium
C6 H8 N+
309
305
305
309
309
309
3-methylcyclopent-2-en-1-one
C6 H8 O
340
335
335
340
339
339
dimethyl (Z)-but-2-enedioate
C6 H8 O4
450
435
435
453
phenylsilane
C6 H8 Si
355
349
349
355
phenylhydrazine
C6 H8 N2
351±1 12
344
337
337
343
cyclohexa-1,4-diene
C6 H8
299±19 12
306
301
301
305
305
cyclohexa-1,3-diene
C6 H8
303 12
303
298
298
303
303
(3E)-hexa-1,3,5-triene
C6 H8
327
323
323
327
327
hexa-1,3,5-triene
C6 H8
333
329
329
332
332
1-methylcyclopenta-1,3-diene
C6 H8
313
308
308
313
(3Z)-1,3,5-hexatriene
C6 H8
333
330
330
333
333
2,3-dimethylthiophene
C6 H8 S
353±1 12
348
338
338
347
347
benzene-1,4-diamine
C6 H8 N2
350±1 12
342
337
337
340
341
1-fluorocyclohexene
C6 H9 F
328
322
322
328
499±1 12
318±1 12
331
327
341
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
317
317
S0 (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1-
C6 H9 N3 O3
437
yl)ethanol
4-methyl-5-thiazoleethanol
1,1-difluorocyclohexane
C6 H9 NOS
C6 H10 F2
401
401
345
338
338
345
hex-1-yne
C6 H10
369 12
353
345
345
353
3,3-dimethylbut-1-yne
C6 H10
336 12
342
333
333
344
342
335
335
343
199
(3R)-3-methylcyclopentan-1-one
C6 H10 O
cyclohexanone
C6 H10 O
334±1 12
333
327
327
333
C6 H10
311±1 12
309
304
304
309
C6 H10 O4
528±1 12
464
445
445
460
406
400
400
405
384
380
380
381
364
364
437
427
427
435
352
345
345
353
447
432
432
443
336
329
329
335
317
311
311
317
cyclohexene
diethyl oxalate
(2S)-2-amino-3-(3H-imidazol-1-ium-4-
C6 H10 N3 O2 +
yl)propanoic acid
4-methylpent-3-en-2-one
C6 H10 O
1-propylimidazole
C6 H10 N2
ethyl 3-oxobutanoate
C6 H10 O3
piperidine-1-carbonitrile
C6 H10 N2
2-acetyloxyethyl acetate
C6 H10 O4
5-ethyl-1-methyl-pyrazole
C6 H10 N2
hexa-1,5-diene
C6 H10
398±1 12
443 9
507±1 12
373±1 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
200
4-methylpenta-1,3-diene
C6 H10
374±8 12
349
344
344
348
348
(3E)-2-methylpenta-1,3-diene
C6 H10
365±12 12
345
339
339
344
344
1-methylcyclopentene
C6 H10
326 12
322
317
317
322
3-methylcyclopentene
C6 H10
331±1 12
319
314
314
319
4-methylcyclopentene
C6 H10
329 12
318
313
313
319
1,2-hexadiene
C6 H10
371±2 12
353
346
346
352
(3Z)-1,3-hexadiene
C6 H10
379±8 12
346
346
(3E)-1,3-hexadiene
C6 H10
367±12 12
348
343
343
348
(4Z)-hexa-1,4-diene
C6 H10
379±8 12
358
353
353
357
(4E)-hexa-1,4-diene
C6 H10
374±5 12
351
345
345
350
2,3-hexadiene
C6 H10
368±8 12
358
351
351
357
(2E,4E)-hexa-2,4-diene
C6 H10
361±7 12
350
345
345
349
349
(2Z,4E)-hexa-2,4-diene
C6 H10
357±1 12
331
326
326
330
330
330
(2Z,4Z)-hexa-2,4-diene
C6 H10
357±8 12
331
327
327
330
3-methylpenta-1,2-diene
C6 H10
366±8 12
355
348
348
354
4-methyl-1,2-pentadiene
C6 H10
359±8 12
350
343
343
350
350
350
(3Z)-3-methylpenta-1,3-diene
C6 H10
372±4 12
353
347
347
351
(3Z)-2-methylpenta-1,3-diene
C6 H10
374±8 12
347
344
344
345
(3E)-3-methylpenta-1,3-diene
C6 H10
374±8 12
353
347
347
351
319
348
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 (J/mol K)
201
2-methylpenta-1,4-diene
C6 H10
376±8 12
352
347
347
352
3-methylpenta-1,4-diene
C6 H10
363±11 12
346
340
340
346
2-methyl-2,3-pentadiene
C6 H10
364±8 12
357
350
350
356
3-methylidenepent-1-ene
C6 H10
376±8 12
340
340
346
2,3-dimethylbuta-1,3-diene
C6 H10
348±10 12
344
338
338
343
hex-2-yne
C6 H10
373 12
348
340
340
347
347
347
hex-3-yne
C6 H10
366 12
379
334
334
342
341
341
3-methyl-1-pentyne
C6 H10
364 12
349
341
341
350
349
4-methyl-1-pentyne
C6 H10
357 12
347
339
339
347
4-methylpent-2-yne
C6 H10
361 12
372
366
366
372
(2R)-2-hydroxypropyl acrylate
C6 H10 O3
498 9
425
417
417
425
(E)-2-methylpent-2-enal
C6 H10 O
409 9
377
370
370
376
propyl prop-2-enoate
C6 H10 O2
446±1 12
402
395
395
401
1,2,3-trimethylimidazol-1-ium
C6 H11 N2 +
399
390
390
402
1-ethyl-3-methylimidazolium
C6 H11 N2 +
355
347
347
355
C6 H11 N
392 12
376
368
368
376
azepan-2-one
C6 H11 NO
363±1 12
354
349
349
355
chlorocyclohexane
C6 H11 Cl
342
336
336
342
fluorocyclohexane
C6 H11 F
331
324
324
331
4-methylpentanenitrile
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
ethyl 2-chlorobutanoate
C6 H11 ClO2
442
430
430
443
ethyl 3-chlorobutanoate
C6 H11 ClO2
445
431
431
447
ethyl 4-chlorobutanoate
C6 H11 ClO2
455
437
437
455
380
373
373
380
384
377
377
387
hexanenitrile
nitrocyclohexane
C6 H11 N
405 12
C6 H11 NO2
202
N-prop-2-enylprop-2-en-1-amine
C6 H11 N
417 9
374
367
367
374
hexan-2-one
C6 H12 O
418±1 12
401
395
395
401
1-ethenoxybutane
C6 H12 O
428±1 12
382
374
374
382
C6 H12
297 12
297
293
293
298
4-hydroxy-4-methylpentan-2-one
C6 H12 O2
438±1 12
403
395
395
404
ethyl butanoate
C6 H12 O2
442±1 12
421
405
405
421
hexanoic acid
C6 H12 O2
449±11 12
414
403
403
414
2-methylpropyl acetate
C6 H12 O2
443±3 12
412
402
402
410
tert-butyl acetate
C6 H12 O2
407±1 12
382
374
374
383
2,4,6-trimethyl-1,3,5-trioxane
C6 H12 O3
338 9
390
380
380
391
pentyl formate
C6 H12 O2
448±1 12
414
402
402
413
[(2S)-butan-2-yl] acetate
C6 H12 O2
440±1 12
415
400
400
414
cyclohexanol
C6 H12 O
340±18 12
336
330
330
337
4-(dimethylamino)butyronitrile
C6 H12 N2
405
397
397
405
cyclohexane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
hex-1-ene
3-methyloxane
1,3-dimethyl-1,3-diazinan-2-one
C6 H12
385±2 12
346
340
340
346
C6 H12 O
338
331
331
338
C6 H12 N2 O
397
391
391
396
203
3,3-dimethylbutan-2-one
C6 H12 O
394±12 12
379
369
369
379
butyl acetate
C6 H12 O2
443±1 12
403
392
392
403
methyl pentanoate
C6 H12 O2
422
406
406
421
(2S,5R)-2,5-dimethyltetrahydrofuran
C6 H12 O
246±5 12
4-methylpentan-2-one
C6 H12 O
413±1 12
cyclohexanethiol
C6 H12 S
2-ethoxyethyl acetate
C6 H12 O3
(E)-hex-2-ene
361
359
385
385
388
353
345
345
352
493±1 12
447
436
436
445
C6 H12
382±2 12
362
356
356
362
methylcyclopentane
C6 H12
340 12
339
332
332
341
1-ethyl-1-methylcyclopropane
C6 H12
376±8 12
341
334
334
341
(1S,2R)-1-ethyl-2-methylcyclopropane
C6 H12
377±8 12
345
338
338
345
(1R,2S)-1-ethyl-2-methylcyclopropane
C6 H12
364±8 12
345
339
339
345
1,1,2-trimethylcyclopropane
C6 H12
229±5 12
342
335
335
342
1-cyclopropylpropane
C6 H12
385±8 12
345
339
339
345
isopropylcyclopropane
C6 H12
378±8 12
341
334
334
341
(1R,2S)-1,2-dimethylcyclobutane
C6 H12
382±8 12
333
326
326
333
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
204
(1R,2R)-1,2-dimethylcyclobutane
C6 H12
382±8 12
335
329
329
335
cis-1,3-dimethylcyclobutane
C6 H12
313±7 12
335
329
329
335
trans-13-dimethylcyclobutane
C6 H12
313±7 12
335
328
328
335
ethylcyclobutane
C6 H12
342±7 12
337
330
330
337
(Z)-hex-2-ene
C6 H12
386±1 12
363
358
358
362
(Z)-hex-3-ene
C6 H12
378±2 12
363
357
357
361
(E)-hex-3-ene
C6 H12
376±1 12
359
353
353
359
2-methylpent-1-en
C6 H12
378±6 12
358
351
351
358
3-methylpent-1-ene
C6 H12
377 12
353
346
346
353
4-methylpent-1-ene
C6 H12
368 12
355
348
348
355
(Z)-4-methylpent-2-ene
C6 H12
373 12
362
356
356
362
(E)-4-methylpent-2-ene
C6 H12
370±4 12
359
352
352
359
2-methylpent-2-en
C6 H12
372±11 12
364
359
359
363
(Z)-3-methylpent-2-ene
C6 H12
379±1 12
364
357
357
364
(E)-3-methylpent-2-ene
C6 H12
382 12
367
361
361
366
2,3-dimethylbut-1-ene
C6 H12
373 12
356
350
350
355
2,3-dimethylbut-2-ene
C6 H12
365 12
381
365
365
373
3,3-dimethylbut-1-ene
C6 H12
342 12
346
338
338
346
2-ethylbut-1-ene
C6 H12
377 12
357
349
349
356
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-
C6 H12 O6
427
427
C6 H12 O6
446
446
C6 H12 O6
439
439
C6 H12 O5
411
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2Hpyran-2,3,4,5-tetraol
205
propyl propanoate
C6 H12 O2
442±1 12
cyclohexanamine
C6 H13 N
351±1 12
404
404
412
338
331
331
338
(2S,3S)-2-amino-3-methyl-pentanoic acid
C6 H13 NO2
417
410
410
416
(2S)-2-amino-4-methylpentanoic acid
C6 H13 NO2
419
408
408
418
N,N-diethylacetamide
C6 H13 NO
407
394
394
406
1-bromohexane
C6 H13 Br
441±9 12
415
406
406
414
3-fluorohexane
C6 H13 F
412±9 12
387
379
379
386
1-fluorohexane
C6 H13 F
424 12
393
384
384
392
1-methylpiperidine
C6 H13 N
337
331
331
338
N-butylacetamide
C6 H13 NO
430
419
419
436
1-diethoxyphosphorylethanone
C6 H13 O4 P
524
510
526
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
1-diethoxyphosphorylethene
C6 H13 O3 P
4-ethylmorpholine
C6 H13 NO
1,1-dimethylpyrrolidin-1-ium
C6 H14 N+
(4S)-2-methylpentane-2,4-diol
C6 H14 O2
3-methylpentan-1-ol
C6 H14 O
(2S)-2-amino-5-
492
482
482
493
365
357
357
365
348
339
339
348
409 9
402
392
392
403
425±17 12
395
387
387
396
496
483
483
497
294 9
C6 H14 N4 O2
(diaminomethylideneamino)pentanoic
acid
206
1-ethoxybutane
C6 H14 O
429±1 12
400
391
391
399
2-(2-ethoxyethoxy)ethanol
C6 H14 O3
518±1 12
460
446
446
460
1-methoxy-2-(2-methoxyethoxy)ethane
C6 H14 O3
503±1 12
460
447
447
459
2-propan-2-yloxypropane
C6 H14 O
399±1 12
384
375
375
385
2-butoxyethanol
C6 H14 O2
479±2 12
428
417
417
427
C6 H14
389 12
371
363
363
370
C6 H14 N2 O2
530±1 12
455
444
444
455
1-propoxypropane
C6 H14 O
423±1 12
400
391
391
399
hexan-1-ol
C6 H14 O
440 12
399
390
390
399
2-ethoxy-2-methylpropane
C6 H14 O
402±6 12
397
358
358
394
2-methoxy-2-methyl-butane
C6 H14 O
408 12
384
376
376
385
hexane
(2S)-2,6-diaminohexanoic acid
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
207
2-propan-2-ylsulfanylpropane
C6 H14 S
416±1 12
411
402
402
412
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
C6 H14 O4
558±2 12
488
472
472
484
hexane-1,6-dithiol
C6 H14 S2
461
447
447
458
hexane-1-thiol
C6 H14 S
455 12
416
405
405
415
hexane-2-thiol
C6 H14 S
445 12
409
399
399
408
(2S)-hexane-2-thiol
C6 H14 S
410
400
400
409
(2R)-hexane-2-thiol
C6 H14 S
410
400
400
409
3-methylpentane
C6 H14
383 12
363
355
355
363
2-methylpentane
C6 H14
381 12
366
359
359
366
2,2-dimethylbutane
C6 H14
358 12
356
349
349
358
2,3-dimethylbutane
C6 H14
366 12
360
354
354
361
2-ethylbutan-1-ol
C6 H14 O
436±14 12
386
386
hexan-3-ol
C6 H14 O
420±17 12
392
383
383
392
1-methoxypentane
C6 H14 O
431±1 12
399
391
391
398
1-methylsulfanylpentane
C6 H14 S
451 12
420
409
409
419
2-methylpentane-1,3-diol
C6 H14 O2
465 12
411
402
402
412
1-propylsulfanylpropane
C6 H14 S
450±2 12
421
410
410
420
N-propan-2-ylpropan-2-amine
C6 H15 N
412 9
381
371
371
381
N-propylpropan-1-amine
C6 H15 N
430 12
400
391
391
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
S0 (J/mol K)
lysine+
C6 H15 N2 O2 +
443
428
428
2,2’,2”-nitrilotriethanol
C6 H15 NO3
538±1 12
462
462
N,N-diethylethanamine
C6 H15 N
405±1 12
383
383
439
triethyl phosphate
C6 H15 O4 P
512
503
503
513
1-[ethoxy(ethyl)phosphoryl]oxyethane
C6 H15 O3 P
504
490
490
504
386
386
N,N-dimethylbutan-1-amine
trimethyl(propyl)azanium
C6 H15 N
423±14 12
C6 H16 N+
385
376
376
386
C6 H18 N3 OP
512
496
496
511
C6 H18 N3 PS
522
504
504
524
1,2,3,4,5-pentafluoro-6-methylbenzene
C7 H3 F5
426
413
413
427
benzonitrile
C7 H5 N
323
317
317
323
isocyanobenzene
C7 H5 N
330
324
324
330
N-[bis(dimethylamino)phosphoryl]-N-
208
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-Nmethylmethanamine
321 12
trichloromethylbenzene
C7 H5 Cl3
401±1 12
412
398
398
411
trifluoromethylbenzene
C7 H5 F3
373 12
382
376
376
378
benzoyl chloride
C7 H5 ClO
370±2 12
365
358
358
365
benzoyl bromide
C7 H5 BrO
378
370
371
378
1,3-benzothiazole
C7 H5 NS
336
329
329
336
330
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
S0 (J/mol K)
2,4-dichloro-1-methylbenzene
C7 H6 Cl2
379 12
381
371
371
380
1,2-dichloro-4-methylbenzene
C7 H6 Cl2
383±8 12
398
386
386
401
C7 H6 O
336 12
333
327
327
333
dichloromethylbenzene
C7 H6 Cl2
386 12
385
376
376
384
2-hydroxybenzaldehyde
C7 H6 O2
388 12
344
340
340
344
1,4-dibromo-2-methylbenzene
C7 H6 Br2
393
383
385
392
2,4-difluoro-1-methylbenzene
C7 H6 F2
363
353
353
362
1-chloro-2-methyl-benzene
C7 H7 Cl
348 12
350
343
343
350
1-chloro-4-methylbenzene
C7 H7 Cl
342 12
341
334
334
367
1-fluoro-2-methyl-benzene
C7 H7 F
339 12
344
336
336
343
1-chloro-3-methylbenzene
C7 H7 Cl
338±7 12
365
334
334
365
1-fluoro-3-methylbenzene
C7 H7 F
339 12
364
353
353
329
1-fluoro-4-methylbenzene
C7 H7 F
339 12
356
323
323
356
chloromethylbenzene
C7 H7 Cl
361±1 12
356
351
351
357
1-bromo-4-methyl-benzene
C7 H7 Br
364 12
353
345
346
352
1-methyl-4-nitrobenzene
C7 H7 NO2
382±1 12
371
362
362
369
1-methyl-3-nitrobenzene
C7 H7 NO2
385±6 12
400
389
389
399
1-methyl-2-nitrobenzene
C7 H7 NO2
384±5 12
378
368
368
382
benzamide
C7 H7 NO
364 9
354
351
351
357
benzaldehyde
333
W1U
209
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
(4-chlorophenyl)methanethiol
C7 H7 ClS
395
386
386
395
1-(3-pyridinyl)ethanone
C7 H7 NO
365
357
357
364
C7 H8
299
294
294
299
bicyclo[2.2.1]hepta-2,5-diene
2-methylphenol
C7 H8 O
351±2 12
346
339
339
344
3-methylphenol
C7 H8 O
356 12
366
351
351
359
4-methylphenol
C7 H8 O
351 12
363
350
350
369
methoxybenzene
C7 H8 O
361 12
343
337
337
342
C7 H8
321 12
310
305
305
337
2-methoxyphenol
C7 H8 O2
399 12
371
363
363
370
phenylmethanol
C7 H8 O
369±4 12
332
325
325
353
cyclohepta-1,3,5-triene
C7 H8
316 12
315
311
311
315
methylsulfanylbenzene
C7 H8 S
428 9
365
362
362
365
phenylmethanethiol
C7 H8 S
361 9
365
358
358
365
C7 H8 OS
375
367
367
374
3-methylbenzenethiol
C7 H8 S
389
377
384
2-methylaniline
C7 H9 N
350±6 11
346
339
339
345
3-methylaniline
C7 H9 N
352±1 11
360
359
359
361
4-methylaniline
C7 H9 N
347 11
365
368
332
364
N-methylaniline
C7 H9 N
341±1 12
348
341
341
348
toluene
210
4-methoxybenzenethiol
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
211
2,4-dimethylpyridine
C7 H9 N
361 12
330
324
324
330
2,6-dimethylpyridine
C7 H9 N
356 12
370
359
359
330
3,4-dimethylpyridine
C7 H9 N
357 12
329
323
323
329
phenylmethanamine
C7 H9 N
359±1 12
350
344
344
351
3-ethylpyridine
C7 H9 N
364 12
354
348
348
355
cyclohepta-1,3-diene
C7 H10
335
331
331
334
1-methyl-1-phenylhydrazine
C7 H10 N2
374
367
367
374
dicyclopropylmethanone
C7 H10 O
370
363
363
370
bicyclo[2.2.1]hept-2-ene
C7 H10
314±1 12
306
300
300
306
cyclohex-3-ene-1-carbaldehyde
C7 H10 O
367 9
354
354
2,3,5-trimethylthiophene
C7 H10 S
370±10 12
370
359
359
369
methylidenecyclohexane
C7 H12
333
327
327
333
hept-1-yne
C7 H12
385
375
375
385
410
397
397
410
408 12
1-(5-methyl-1,3-dioxan-5-yl)ethanone
C7 H12 O3
diethyl propanedioate
C7 H12 O4
554 12
496
474
474
496
1-ethylcyclopent-1-ene
C7 H12
356±8 12
353
347
347
353
3-ethylcyclopent-1-ene
C7 H12
395±8 12
349
342
342
349
4-ethylcyclopent-1-ene
C7 H12
419±9 12
352
348
348
352
1,2-dimethylcyclopent-1-ene
C7 H12
351 12
355
349
349
355
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
212
1,3-dimethylcyclopent-1-ene
C7 H12
361 12
351
344
344
351
1,4-dimethylcyclopent-1-ene
C7 H12
365 12
350
343
343
350
1,5-dimethylcyclopent-1-ene
C7 H12
361 12
349
342
342
349
3,3-dimethylcyclopent-1-ene
C7 H12
348 12
344
336
336
345
(3R,4R)-3,4-dimethylcyclopent-1-ene
C7 H12
361 12
343
336
336
344
(3R,4S)-3,4-dimethylcyclopent-1-ene
C7 H12
363 12
349
340
340
349
(3R,5S)-3,5-dimethylcyclopent-1-ene
C7 H12
354 12
348
341
341
348
(3R,5R)-3,5-dimethylcyclopent-1-ene
C7 H12
354 12
349
341
341
349
4,4-dimethylcyclopent-1-ene
C7 H12
395±8 12
342
334
334
342
hept-2-yne
C7 H12
412±9 12
379
370
370
379
hept-3-yne
C7 H12
412±9 12
373
364
364
373
3-methylhex-1-yne
C7 H12
402 12
379
370
370
380
4-methylhex-1-yne
C7 H12
403 12
379
370
370
380
5-methylhex-1-yne
C7 H12
396 12
379
369
369
379
4-methylhex-2-yne
C7 H12
409 12
404
397
397
405
5-methylhex-2-yne
C7 H12
401 12
404
396
396
402
3-ethylpent-1-yne
C7 H12
398 12
381
371
371
381
3,3-dimethylpent-1-yne
C7 H12
384 12
372
361
361
373
3,4-dimethylpent-1-yne
C7 H12
392 12
374
364
364
374
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
4,4-dimethylpent-1-yne
C7 H12
383 12
369
359
359
4,4-dimethylpent-2-yne
C7 H12
380 12
396
388
388
cycloheptene
C7 H12
332 9
335
328
328
335
2-methylhex-3-yne
C7 H12
408 12
402
397
397
403
bicyclo[2.2.1]heptane
C7 H12
311 9
314
309
309
314
2-methylpropyl prop-2-enoate
C7 H12 O2
475±1 12
420
420
428
ethenyl 2,2-dimethylpropanoate
C7 H12 O2
443 9
420
412
412
421
C7 H13 N2 O+
441
428
428
441
C7 H13 N2 +
411
400
400
411
1-(2-methoxyethyl)-3-methyl-imidazol-3-
370
213
ium
1-propyl-3-methylimidazolium
2,4-dimethylpentan-3-one
C7 H14 O
441±20 12
406
396
396
406
heptan-2-one
C7 H14 O
453±7 12
433
425
425
433
heptan-3-one
C7 H14 O
454±6 12
430
418
418
429
(1R,3S)-3-methylcyclohexan-1-ol
C7 H14 O
389±5 12
361
353
353
362
(1S,3R)-3-methylcyclohexan-1-ol
C7 H14 O
389±5 12
364
355
355
364
pentyl acetate
C7 H14 O2
482±1 12
435
423
423
435
hept-1-ene
C7 H14
425 12
378
370
370
378
cycloheptane
C7 H14
343±1 12
326
321
321
326
C7 H14 O2
483±10 12
454
436
436
453
methyl hexanoate
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
heptan-4-one
C7 H14 O
di(propan-2-yl)cyanamide
C7 H14 N2
450±2 12
430
418
418
442
445
414
414
441
C7 H14
343±1 12
341
334
334
341
heptanoic acid
C7 H14 O2
475±8 12
445
433
433
444
3-methyl-1-butyl acetate
C7 H14 O2
476±1 12
452
434
434
451
ethylcyclopentane
C7 H14
378 12
362
354
354
363
1,1-dimethylcyclopentane
C7 H14
359±1 12
353
344
344
354
(1R,2S)-1,2-dimethylcyclopentane
C7 H14
366 12
355
347
347
356
(1R,2R)-1,2-dimethylcyclopentane
C7 H14
367 12
363
355
355
364
(1R,3S)-1,3-dimethylcyclopentane
C7 H14
367 12
362
355
355
362
(1R,3R)-1,3-dimethylcyclopentane
C7 H14
367±1 12
363
358
358
362
(2Z)-hept-2-ene
C7 H14
423 12
398
391
391
397
(2E)-hept-2-ene
C7 H14
415±14 12
394
387
387
394
(3Z)-hept-3-ene
C7 H14
423±2 12
398
390
390
398
(3E)-hept-3-ene
C7 H14
415±15 12
394
386
386
394
2-methylhex-1-ene
C7 H14
410±13 12
389
380
380
389
3-methylhex-1-ene
C7 H14
415±9 12
387
378
378
387
4-methylhex-1-ene
C7 H14
417±6 12
388
380
380
388
5-methylhex-1-ene
C7 H14
411±5 12
387
378
378
386
methylcyclohexane
W1BD
W1U
214
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
215
2-methylhex-2-ene
C7 H14
400±8 12
396
388
388
395
(2Z)-3-methylhex-2-ene
C7 H14
405±9 12
394
387
387
393
(2E)-3-methylhex-2-ene
C7 H14
404±9 12
395
387
387
394
(2Z)-4-methylhex-2-ene
C7 H14
413±9 12
394
386
386
393
(2E)-4-methylhex-2-ene
C7 H14
397±8 12
390
382
382
390
(2Z)-5-methylhex-2-ene
C7 H14
406±9 12
391
383
383
390
(2E)-5-methylhex-2-ene
C7 H14
391±8 12
388
380
380
388
(3Z)-2-methylhex-3-ene
C7 H14
408±9 12
394
386
386
394
(3E)-2-methylhex-3-ene
C7 H14
391±8 12
387
379
379
387
(3Z)-3-methylhex-3-ene
C7 H14
414±9 12
397
387
387
396
(3E)-3-methylhex-3-ene
C7 H14
409±9 12
398
391
391
398
2-ethylpent-1-ene
C7 H14
417±4 12
386
377
377
386
3-ethylpent-1-ene
C7 H14
409±8 12
389
380
380
389
2,3-dimethylpent-1-ene
C7 H14
394±8 12
385
376
376
385
2,4-dimethylpent-1-ene
C7 H14
399±8 12
383
375
375
383
3,3-dimethylpent-1-ene
C7 H14
378±8 12
375
366
366
375
3,4-dimethylpent-1-ene
C7 H14
399±8 12
383
374
374
383
3-ethylpent-2-ene
C7 H14
408±9 12
393
385
385
392
4,4-dimethylpent-1-ene
C7 H14
354±8 12
378
369
369
379
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
216
2,3-dimethylpent-2-ene
C7 H14
422±9 12
397
387
387
395
2,4-dimethylpent-2-ene
C7 H14
393±8 12
386
379
379
386
(2Z)-3,4-dimethylpent-2-ene
C7 H14
409±9 12
402
384
384
402
(2Z)-4,4-dimethylpent-2-ene
C7 H14
254±6 12
380
372
372
381
(2E)-4,4-dimethylpent-2-ene
C7 H14
347±7 12
379
357
357
379
2-methyl-3-methylidenepentane
C7 H14
398±8 12
383
373
373
382
2,3,3-trimethylbut-1-ene
C7 H14
378±3 12
381
367
367
382
(2E)-3,4-dimethylpent-2-ene
C7 H14
403±7 12
402
384
384
402
1-bromoheptane
C7 H15 Br
492±7 12
448
437
437
447
1-fluoroheptane
C7 H15 F
464 12
425
415
415
424
N-methylcyclohexylamine
C7 H15 N
378±1 12
371
363
363
371
(2R)-heptan-2-ol
C7 H16 O
465±13 12
425
414
414
425
(3R)-heptan-3-ol
C7 H16 O
471±1 12
424
414
414
424
C7 H16
428 12
402
394
394
402
heptan-1-ol
C7 H16 O
479±1 12
431
420
420
431
3-ethylpentan-3-ol
C7 H16 O
441±9 12
414
400
400
416
2,4-dimethylpentan-3-ol
C7 H16 O
451±10 12
413
401
401
414
heptane-1-thiol
C7 H16 S
494 12
448
436
436
447
473
451
heptane
2-acetyloxyethyl(trimethyl)azanium
C7 H16 NO2 +
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
217
3-methylhexane
C7 H16
426 12
399
391
391
399
3,3-dimethylpentane
C7 H16
391±11 12
387
379
379
389
2-methylhexane
C7 H16
420±1 12
398
389
389
398
2,2-dimethylpentane
C7 H16
393±1 12
388
380
380
389
2,2,3-trimethylbutane
C7 H16
384±1 12
386
384
384
389
2,3-dimethylpentane
C7 H16
415 12
387
377
377
386
2,4-dimethylpentane
C7 H16
397 12
391
381
381
392
3-ethylpentane
C7 H16
412±1 12
393
385
385
393
(3S)-3-methylhexane
C7 H16
407±9 12
399
391
391
399
407
407
418
416
427
dimethyl(pentyl)azanium
C7 H18 N+
417
2,5-dicarboxy-1,4-benzoquinon-diate
C8 H2 O6
429
2,5-dicarboxy-1,4-benzoquinone
C8 H4 O6
449
442
442
447
quinoxaline
C8 H6 N2
339
332
332
339
333
325
325
334
ethynylbenzene
1-[(Z)-[(5-nitrofuran-2-
C8 H6
323 12
C8 H6 N4 O5
504
1-benzoselenophene
C8 H6 Se
352
343
345
351
2-phenylacetonitrile
C8 H7 N
376
369
369
343
yl)methylidene]amino]imidazolidine-2,4dione
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
4-methylbenzonitrile
1-(4-chlorophenyl)ethanone
C8 H7 N
350
343
343
350
C8 H7 ClO
396
387
387
395
331
325
325
331
358
349
350
358
328 12
218
indole
C8 H7 N
1H-arsindole
C8 H7 As
1-phenylethanone
C8 H8 O
385±1 12
366
358
358
365
phenyl acetate
C8 H8 O2
430 9
402
398
398
400
methyl benzoate
C8 H8 O2
415±1 12
389
379
379
389
methyl 2-hydroxybenzoate
C8 H8 O3
456 12
418
380
380
417
ethenylbenzene
C8 H8
345 12
348
337
337
346
cyclooctatetraene
C8 H8
327±1 12
336
327
327
336
4-methoxybenzaldehyde
C8 H8 O2
386
378
2-hydroxy-1-phenylethanone
C8 H8 O2
394
384
384
391
1,3-dihydro-2-benzofuran
C8 H8 O
183 9
349
348
348
349
3-methylbenzaldehyde
C8 H8 O
395 9
369
369
377
N-methyl-N-phenyl-formamide
385
C8 H9 NO
389
387
387
387
2,3-dihydro-1H-indole
C8 H9 N
340
333
333
340
1-chloro-2,3-dimethylbenzene
C8 H9 Cl
385 9
375
366
366
377
4-chloro-1,2-dimethylbenzene
C8 H9 Cl
385 9
361
353
353
361
1,2-dimethoxybenzene
C8 H10 O2
401
392
392
400
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
2,4-dimethylphenol
C8 H10 O
396±3 12
368
388
388
366
2,5-dimethylphenol
C8 H10 O
394±2 12
368
410
411
391
2,6-dimethylphenol
C8 H10 O
390 12
379
370
370
377
3,4-dimethylphenol
C8 H10 O
391 12
378
369
369
376
3,5-dimethylphenol
C8 H10 O
392 12
355
380
380
354
467
456
456
458
1,3,7-trimethylpurine-2,6-dione
C8 H10 N4 O2
219
ethylbenzene
C8 H10
361 12
361
357
357
359
1,2-dimethylbenzene
C8 H10
354 12
341
333
333
341
1,3-dimethylbenzene
C8 H10
359±1 12
332
375
375
361
1,4-dimethylbenzene
C8 H10
352 12
389
374
374
389
1-phenylethanol
C8 H10 O
403 9
376
368
368
377
2-ethylphenol
C8 H10 O
393±1 12
374
366
366
372
ethoxybenzene
C8 H10 O
402±1 12
374
367
367
374
2-phenylethanol
C8 H10 O
405±1 12
383
374
374
384
383
378
378
382
(3E,5E)-octa-1,3,5,7-tetraene
C8 H10
4-ethylphenol
C8 H10 O
391 12
372
372
380
2,3-dimethylphenol
C8 H10 O
389±3 12
374
374
394
1-methoxy-2-methylbenzene
C8 H10 O
367
367
375
1-methoxy-3-methylbenzene
C8 H10 O
357
357
364
364
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
1-methoxy-4-methylbenzene
C8 H10 O
220
387
377
377
387
2,4-dimethylaniline
C8 H11 N
394 9
368
383
383
393
2,6-dimethylaniline
C8 H11 N
230 12
375
367
367
374
N,N-dimethylaniline
C8 H11 N
366±1 12
380
372
372
382
3,5-dimethylaniline
C8 H11 N
219 12
406
405
405
409
N-ethylaniline
C8 H11 N
352 9
379
371
371
379
2,4,6-trimethylpyridine
C8 H11 N
390±6 12
391
379
379
391
N-methyl-1-phenylmethanamine
C8 H11 N
382
374
374
382
2-ethylaniline
C8 H11 N
365
372
1-ethyl-1-phenylhydrazine
C8 H12 N2
410
397
397
409
C8 H12
345
337
337
345
C8 H12 ClNO
478
465
465
482
351
344
344
351
348
341
341
349
359
351
351
359
(1E,5Z)-cycloocta-1,5-diene
2-chloro-N,N-di(prop-2-enyl)acetamide
396±9 12
351 12
373
(1Z,5Z)-cycloocta-1,5-diene
C8 H12
(1Z,4Z)-cycloocta-1,4-diene
C8 H12
4-ethenylcyclohex-1-ene
C8 H12
(1Z,3Z)-cycloocta-1,3-diene
C8 H12
347
1-propylcyclopent-1-ene
C8 H14
383
375
375
384
1,2,3-trimethylcyclopent-1-ene
C8 H14
382
374
374
382
1,5,5-trimethylcyclopent-1-ene
C8 H14
373
364
364
374
378 12
347
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
oct-1-yne
C8 H14
448 12
412
399
399
414
oct-3-yne
C8 H14
439±9 12
438
431
431
439
oct-4-yne
C8 H14
442±9 12
443
438
438
406
3-ethyl-3-methylpent-1-yne
C8 H14
442±9 12
401
388
388
401
cyclooctene
C8 H14
351 9
355
348
348
355
443
431
431
443
1-butyl-3-methylimidazol-3-ium
C8 H15 N2 +
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-
C8 H15 NO6
508
C8 H15 NO5
490
490
(hydroxymethyl)oxan-3-yl]acetamide
221
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2methyloxan-3-yl]acetamide
octan-2-one
C8 H16 O
497±1 12
465
456
456
465
octanoic acid
C8 H16 O2
521±1 12
478
464
464
478
4-methylpentan-2-yl acetate
C8 H16 O2
522±11 12
480
461
461
478
hexan-2-yl acetate
C8 H16 O2
480
461
461
478
2,2,5,5-tetramethyltetrahydrofuran
C8 H16 O
403
390
390
405
C8 H16
367±1 12
376
371
371
378
2-methylpropyl 2-methylpropanoate
C8 H16 O2
511±1 12
464
453
453
464
2-(2-ethoxyethoxy)ethyl acetate
C8 H16 O4
612±1 12
542
C8 H16
416±3 12
395
cyclooctane
propylcyclopentane
540
384
384
395
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
222
1-ethyl-1-methylcyclopentane
C8 H16
401±1 12
383
374
374
384
(1S,2R)-1-ethyl-2-methylcyclopentane
C8 H16
375±8 12
385
375
375
385
(1R,2R)-1-ethyl-2-methylcyclopentane
C8 H16
375±8 12
383
374
374
383
(1S,3R)-1-ethyl-3-methylcyclopentane
C8 H16
375±8 12
392
382
382
392
(1S,3S)-1-ethyl-3-methylcyclopentane
C8 H16
375±8 12
392
384
384
392
1,1,2-trimethylcyclopentane
C8 H16
387 9
379
369
369
380
1,1,3-trimethylcyclopentane
C8 H16
387 9
383
372
372
386
(1R,2R,3S)-1,2,3-trimethylcyclopentane
C8 H16
332±7 12
377
367
367
377
(1R,3R)-1,2,3-trimethylcyclopentane
C8 H16
390 9
385
374
374
385
(1R,2S,3S)-1,2,3-trimethylcyclopentane
C8 H16
332±7 12
390
381
381
391
(1R,2S,4R)-1,2,4-trimethylcyclopentane
C8 H16
332±7 12
383
373
373
383
(1S,2R)-1,2,4-trimethylcyclopentane
C8 H16
390 9
383
373
373
383
(1S,2S)-1,2,4-trimethylcyclopentane
C8 H16
332±7 12
391
384
384
392
1-ethyl-3-methylcyclopentane
C8 H16
363±8 12
392
385
385
392
ethylcyclohexane
C8 H16
383 12
372
364
364
372
1,1-dimethylcyclohexane
C8 H16
365 12
363
354
354
364
(1R,2S)-1,2-dimethylcyclohexane
C8 H16
374±1 12
366
358
358
366
(1S,2S)-1,2-dimethylcyclohexane
C8 H16
371 12
367
358
358
367
(1R,3S)-1,3-dimethylcyclohexane
C8 H16
371±1 12
369
361
361
370
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
223
(1S,3S)-1,3-dimethylcyclohexane
C8 H16
376 12
368
359
359
368
(1S,4S)-1,4-dimethylcyclohexane
C8 H16
371±1 12
368
360
360
369
(1R,4R)-1,4-dimethylcyclohexane
C8 H16
366±1 12
367
358
358
367
oct-1-ene
C8 H16
464±1 12
424
413
413
423
(2Z)-oct-2-ene
C8 H16
464±3 12
430
420
420
427
(2E)-oct-2-ene
C8 H16
457±11 12
426
416
416
424
(3Z)-oct-3-ene
C8 H16
473±13 12
427
419
419
426
(3E)-oct-3-ene
C8 H16
465±1 12
425
415
415
425
(4Z)-oct-4-ene
C8 H16
462±6 12
428
421
421
428
(4E)-oct-4-ene
C8 H16
454±8 12
425
417
417
425
2-methylhept-1-ene
C8 H16
458±1 12
424
413
413
423
3-methylhept-1-ene
C8 H16
447±9 12
420
411
411
420
(4R)-4-methylhept-1-ene
C8 H16
441±14 12
417
407
407
416
5-methylhept-1-ene
C8 H16
457±10 12
418
408
408
417
6-methylhept-1-ene
C8 H16
451±5 12
419
406
406
418
2-methylhept-2-ene
C8 H16
438±9 12
426
417
417
424
(2Z)-3-methylhept-2-ene
C8 H16
443±9 12
428
417
417
427
(2E)-3-methylhept-2-ene
C8 H16
443±9 12
431
423
423
430
(2Z)-4-methylhept-2-ene
C8 H16
452±10 12
423
414
414
422
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
224
(2E)-4-methylhept-2-ene
C8 H16
435±9 12
422
413
413
422
(2E)-5-methylhept-2-ene
C8 H16
439±9 12
420
411
411
420
(2Z)-6-methylhept-2-ene
C8 H16
452±10 12
425
417
417
425
(2E)-6-methylhept-2-ene
C8 H16
439±7 12
422
413
413
422
6-methylhept-3-ene
C8 H16
444±9 12
421
411
411
421
(3E)-2-methylhept-3-ene
C8 H16
445±1 12
419
409
409
419
(3Z)-2-methylhept-3-ene
C8 H16
429±9 12
422
409
409
420
(3Z)-3-methylhept-3-ene
C8 H16
443±9 12
429
417
417
428
(3E)-3-methylhept-3-ene
C8 H16
443±1 12
430
420
420
430
(3Z)-4-methylhept-3-ene
C8 H16
443±9 12
427
416
416
424
(3E)-4-methylhept-3-ene
C8 H16
443±1 12
427
418
418
425
(3Z)-5-methylhept-3-ene
C8 H16
452±10 12
426
417
417
426
(3E)-5-methylhept-3-ene
C8 H16
439±7 12
419
410
410
419
(3Z)-6-methylhept-3-ene
C8 H16
475±10 12
423
414
414
423
(3E)-6-methylhept-3-ene
C8 H16
429±9 12
421
411
411
421
3-methylideneheptane
C8 H16
459 12
419
410
410
419
3-ethylhex-1-ene
C8 H16
440±17 12
417
406
406
416
4-ethylhex-1-ene
C8 H16
458±10 12
417
406
406
417
2,3-dimethylhex-1-ene
C8 H16
451±2 12
414
403
403
414
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
225
2,4-dimethylhex-1-ene
C8 H16
438±9 12
416
405
405
416
2,5-dimethylhex-1-ene
C8 H16
424±9 12
413
404
404
412
3,3-dimethylhex-1-ene
C8 H16
417±9 12
406
394
394
405
3,4-dimethylhex-1-ene
C8 H16
446±9 12
415
405
405
414
3,5-dimethyl-1-hexene
C8 H16
433±9 12
410
399
399
410
4,4-dimethylhex-1-ene
C8 H16
406±9 12
408
399
399
409
4,5-dimethylhex-1-ene
C8 H16
446±9 12
413
403
403
412
5,5-dimethylhex-1-ene
C8 H16
394±8 12
409
399
399
409
(2Z)-3-ethylhex-2-ene
C8 H16
447±9 12
424
414
414
424
(2E)-3-ethylhex-2-ene
C8 H16
447±9 12
425
414
414
424
(2Z)-4-ethylhex-2-ene
C8 H16
440±9 12
421
412
412
420
(2E)-4-ethylhex-2-ene
C8 H16
440±9 12
420
410
410
420
2,3-dimethylhex-2-ene
C8 H16
460±10 12
428
417
417
426
2,4-dimethylhex-2-ene
C8 H16
441±9 12
416
407
407
416
2,5-dimethylhex-2-ene
C8 H16
417±9 12
422
412
412
420
(2Z)-3,4-dimethylhex-2-ene
C8 H16
436±9 12
420
413
413
421
(2E)-3,4-dimethylhex-2-ene
C8 H16
436±9 12
424
417
417
425
(2Z)-3,5-dimethylhex-2-ene
C8 H16
431±9 12
421
412
412
420
(2E)-3,5-dimethylhex-2-ene
C8 H16
431±9 12
422
412
412
422
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
226
(2E)-4,4-dimethylhex-2-ene
C8 H16
405 12
409
400
400
410
(2Z)-4,5-dimethylhex-2-ene
C8 H16
442±9 12
418
409
409
418
(2E)-4,5-dimethylhex-2-ene
C8 H16
435±13 12
405
405
416
(2Z)-5,5-dimethylhex-2-ene
C8 H16
394±8 12
414
402
402
414
(2E)-5,5-dimethylhex-2-ene
C8 H16
377±8 12
412
401
401
412
3-ethyl-3-hexene
C8 H16
447±9 12
425
415
415
424
(3Z)-2,2-dimethylhex-3-ene
C8 H16
452±10 12
411
400
400
412
(3E)-2,2-dimethylhex-3-ene
C8 H16
390±8 12
411
401
401
412
(3Z)-2,3-dimethylhex-3-ene
C8 H16
430±9 12
425
419
419
425
(3E)-2,3-dimethylhex-3-ene
C8 H16
430±9 12
428
424
424
428
(3E)-2,4-dimethylhex-3-ene
C8 H16
440±9 12
427
418
418
427
(3Z)-2,5-dimethylhex-3-ene
C8 H16
435±9 12
416
404
404
417
(3E)-2,5-dimethylhex-3-ene
C8 H16
408±9 12
416
405
405
416
(3Z)-3,4-dimethylhex-3-ene
C8 H16
465±10 12
423
413
413
421
(3E)-3,4-dimethylhex-3-ene
C8 H16
465±10 12
422
410
410
421
4-methyleneheptane
C8 H16
459±10 12
423
411
411
428
2-methyl-3-methylenehexane
C8 H16
449±9 12
414
403
403
413
3-methyl-4-methylidenehexane
C8 H16
447±9 12
412
402
402
412
2-methyl-4-methylidenehexane
C8 H16
432±9 12
418
405
405
419
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
227
3-ethyl-2-methylpent-1-ene
C8 H16
441±9 12
416
408
408
415
3-ethyl-3-methylpent-1-ene
C8 H16
431±9 12
401
390
390
400
3-ethyl-4-methylpent-1-ene
C8 H16
443±9 12
414
404
404
414
2,3,3-trimethylpent-1-ene
C8 H16
423±9 12
405
394
394
405
2,3,4-trimethylpent-1-ene
C8 H16
423±9 12
406
394
394
405
2,4,4-trimethylpent-1-ene
C8 H16
406 12
402
392
392
402
3,3,4-trimethylpent-1-ene
C8 H16
426±9 12
401
389
389
401
3,4,4-trimethylpent-1-ene
C8 H16
400±8 12
405
396
396
407
3-ethyl-2-methylpent-2-ene
C8 H16
471±10 12
420
409
409
418
(2Z)-3-ethyl-4-methylpent-2-ene
C8 H16
464±10 12
420
408
408
419
(2E)-3-ethyl-4-methylpent-2-ene
C8 H16
467±10 12
417
407
407
417
2,3,4-trimethylpent-2-ene
C8 H16
467±10 12
434
410
410
436
2,4,4-trimethylpent-2-ene
C8 H16
409 12
409
399
399
409
(2Z)-3,4,4-trimethylpent-2-ene
C8 H16
472±10 12
409
374
374
410
(2E)-3,4,4-trimethylpent-2-ene
C8 H16
412 12
411
402
402
410
2,4-dimethyl-3-methylidenepentane
C8 H16
440±9 12
412
400
400
413
2-ethyl-3,3-dimethylbut-1-ene
C8 H16
420±9 12
400
390
390
400
(3Z)-2,4-dimethylhex-3-ene
C8 H16
440±9 12
424
412
412
424
C8 H17 Cl
455 12
468
456
456
467
1-chlorooctane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
1-bromooctane
C8 H17 Br
519±11 12
479
467
467
478
1-fluorooctane
C8 H17 F
503 12
457
445
445
456
N,N-dimethylcyclohexanamine
C8 H17 N
395
386
386
395
C8 H17 NO
471
454
454
469
C8 H17 N3 O3
483
N,N-diethylbutanamide
3-amino-5-morpholinomethyl-2oxazolidinone
228
octan-1-ol
C8 H18 O
519 12
462
450
450
461
(2R)-2-ethylhexan-1-ol
C8 H18 O
498±1 12
455
445
445
454
(2R)-octan-2-ol
C8 H18 O
505±17 12
457
445
445
457
octane
C8 H18
467 12
435
424
424
434
3-methylheptane
C8 H18
466±1 12
432
422
422
432
2,2,4-trimethylpentane
C8 H18
423 12
412
401
401
412
1-butoxybutane
C8 H18 O
502±1 12
465
452
452
463
2-methyl-2-[(2-methylpropan-2-
C8 H18 O
427±3 12
426
411
411
426
2-tert-butyldisulfanyl-2-methylpropane
C8 H18 S2
500 9
490
470
470
489
2-tert-butylsulfanyl-2-methylpropane
C8 H18 S
530±2 12
444
427
427
444
1-butylsulfanylbutane
C8 H18 S
527±1 12
486
471
471
484
1-ethoxy-2-(2-ethoxyethoxy)ethane
C8 H18 O3
586±2 12
521
506
506
519
yl)oxy]propane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
1,2-bis(2-methoxyethoxy)ethane
C8 H18 O4
1-(butylsulfinyl)butane
C8 H18 OS
622±1 12
555
537
537
554
501
483
483
499
229
2-methylheptane
C8 H18
459±1 12
430
420
420
430
4-methylheptane
C8 H18
457±1 12
425
413
413
423
3-ethyl-3-methylpentane
C8 H18
425±1 12
410
397
397
410
3-ethylhexane
C8 H18
458 12
419
408
408
419
3-ethyl-2-methylpentane
C8 H18
444 12
419
410
410
419
2,2-dimethylhexane
C8 H18
433 12
418
402
402
421
2,3-dimethylhexane
C8 H18
452±1 12
420
408
408
422
2,4-dimethylhexane
C8 H18
448 12
422
412
412
422
2,5-dimethylhexane
C8 H18
442±1 12
422
413
413
421
3,3-dimethylhexane
C8 H18
438 12
416
407
407
418
3,4-dimethylhexane
C8 H18
452±1 12
417
406
406
417
2,2,3-trimethylpentane
C8 H18
424 12
406
393
393
406
2,3,3-trimethylpentane
C8 H18
427 12
415
426
426
418
2,3,4-trimethylpentane
C8 H18
428±1 12
411
399
399
411
2,2,3,3-tetramethylbutane
C8 H18
390±1 12
383
383
C8 H19 N
505±4 12
464
452
452
463
578
560
560
578
N-butylbutan-1-amine
dibutyl hydrogen phosphite
C8 H19 O3 P
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
tetraethylazanium
N-(diethylsulfamoyl)-N-ethylethanamine
C8 H20 N+
433
C8 H20 N2 O2 S
554
419
419
433
526
548
C8 H20 O4 Si
657 9
isoquinoline
C9 H7 N
365±1 12
342
335
335
342
quinoline
C9 H7 N
366 12
341
334
334
341
quinolin-8-ol
C9 H7 NO
397±1 12
360
352
352
359
2-acetyloxybenzoic acid
C9 H8 O4
453
441
441
450
(E)-3-phenylprop-2-enal
C9 H8 O
388
387
387
387
(Z)-3-phenylprop-2-enal
C9 H8 O
384
377
377
383
tetraethoxysilane
619
230
1H-indene
C9 H8
335±2 12
333
326
326
333
2-methyl-1-benzothiophene
C9 H8 S
499 9
375
365
365
374
2-methyl-1-benzofuran
C9 H8 O
303±1 12
360
351
351
prop-1-en-2-ylbenzene
C9 H10
372±1 12
370
364
364
369
1-phenylpropan-2-one
C9 H10 O
409
401
401
408
1-phenylpropan-1-one
C9 H10 O
397
388
388
396
ethyl benzoate
C9 H10 O2
420
409
409
421
1-(4-methylphenyl)ethanone
C9 H10 O
379
373
373
379
ethyl 2-hydroxybenzoate
C9 H10 O3
432
422
422
432
343
336
336
343
2,3-dihydro-1H-indene
C9 H10
455±1 12
348±1 12
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
(1Z)-prop-1-en-1-ylbenzene
C9 H10
384±1 12
372
365
365
371
prop-2-en-1-ylbenzene
C9 H10
413 12
380
370
370
378
1-ethenyl-3-methylbenzene
C9 H10
383±10 12
394
385
385
392
1-ethenyl-2-methylbenzene
C9 H10
379±7 12
371
362
362
370
(1E)-prop-1-en-1-ylbenzene
C9 H10
393±8 12
386
368
368
383
2-phenylpropanal
C9 H10 O
383
C9 H10
380 12
386
(2S)-2-amino-3-phenylpropanoic acid
C9 H11 NO2
488 9
438
429
429
439
tyrosine
C9 H11 NO3
461
450
450
462
[(E)-prop-1-enyl]benzene
383
231
(1-methylethyl)benzene
C9 H12
388±2 12
382
372
372
381
1,3,5-trimethylbenzene
C9 H12
386±1 12
353
345
345
353
2-propan-2-ylphenol
C9 H12 O
417±9 12
399
390
390
397
3-phenylpropan-1-ol
C9 H12 O
447 9
416
406
406
417
3-phenylpropane-1-thiol
C9 H12 S
395
405
1,2,4-trimethylbenzene
C9 H12
396±1 12
403
389
389
401
1-ethyl-2-methylbenzene
C9 H12
400±1 12
382
372
372
382
1-ethyl-3-methylbenzene
C9 H12
404±1 12
403
402
402
404
1-ethyl-4-methylbenzene
C9 H12
399 12
402
399
399
402
1,2,3-trimethylbenzene
C9 H12
387±7 12
389
381
381
387
407
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
C9 H12
400±1 12
384
1-phenylpropan-1-ol
C9 H12 O
442 9
405
N,N-dimethyl-1-phenylmethanamine
C9 H13 N
405
395
395
405
3-butylpyridine
C9 H13 N
418
408
408
418
1,3-diacetyloxypropan-2-yl acetate
C9 H14 O6
677±1 12
593
non-1-yne
C9 H16
487 12
449
436
436
449
1-butylcyclopent-1-ene
C9 H16
414
403
403
414
1-methyl-4-(propan-2-yl)cyclopent-1-ene
C9 H16
405
394
394
405
3-methyl-1-(propan-2-yl)cyclopent-1-ene
C9 H16
410
400
400
411
non-2-yne
C9 H16
478±10 12
474
460
460
470
non-3-yne
C9 H16
478±10 12
469
459
459
464
non-4-yne
C9 H16
481±10 12
479
468
468
468
7-methyloct-3-yne
C9 H16
481±10 12
463
453
453
463
2,6-dimethylhept-3-yne
C9 H16
481±10 12
456
453
453
458
5,5-dimethylhept-3-yne
C9 H16
481±10 12
423
450
450
537
518
518
536
propylbenzene
232
1-dimetoxyethylene-3-methyl-imidazolium
C9 H17 N2 O2 +
375
375
384
405
nonanoic acid
C9 H18 O2
555±6 12
510
494
494
510
2,2,4,4-tetramethylpentan-3-one
C9 H18 O
538±11 12
453
436
436
454
2,6-dimethylheptan-4-one
C9 H18 O
509±1 12
469
457
457
470
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
233
nonan-5-one
C9 H18 O
534±5 12
493
479
479
492
methyl octanoate
C9 H18 O2
573±12 12
518
497
497
517
butylcyclopentane
C9 H18
454 12
424
410
410
427
(2-methylpropyl)cyclopentane
C9 H18
447±9 12
423
410
410
424
butan-2-ylcyclopentane
C9 H18
447±9 12
416
403
403
417
(2-methyl-2-propanyl)cyclopentane
C9 H18
417±9 12
414
402
402
415
1-methyl-1-propylcyclopentane
C9 H18
526±11 12
411
397
397
411
(1S,2R)-1-methyl-2-propylcyclopentane
C9 H18
414±9 12
415
403
403
415
(1S,2S)-1-methyl-2-propylcyclopentane
C9 H18
414±9 12
425
413
413
426
(1S,3R)-1-methyl-3-propylcyclopentane
C9 H18
414±9 12
424
414
414
425
(1S,3S)-1-methyl-3-propylcyclopentane
C9 H18
414±9 12
418
416
416
424
1-methyl-1-(propan-2-yl)cyclopentane
C9 H18
516±11 12
409
393
393
407
(1R,2R)-1-methyl-2-(propan-2-
C9 H18
404±9 12
413
400
400
411
C9 H18
404±9 12
408
397
397
407
C9 H18
404±9 12
419
409
409
419
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2yl)cyclopentane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
C9 H18
404±9 12
413
405
405
413
1,1-diethylcyclopentane
C9 H18
526±11 12
405
394
394
405
(1R,2S)-1,2-diethylcyclopentane
C9 H18
414±9 12
411
400
400
411
(1S,2S)-1,2-diethylcyclopentane
C9 H18
414±9 12
412
401
401
412
(1R,3S)-1,3-diethylcyclopentane
C9 H18
414±9 12
423
412
412
423
(1S,3S)-1,3-diethylcyclopentane
C9 H18
414±9 12
423
411
411
423
(2R)-2-ethyl-1,1-dimethylcyclopentane
C9 H18
483±10 12
409
398
398
410
(3R)-3-ethyl-1,1-dimethylcyclopentane
C9 H18
483±10 12
412
399
399
413
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
483±10 12
405
394
394
407
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
483±10 12
403
392
392
401
(1S,2R,4S)-4-ethyl-1,2-
C9 H18
371±8 12
415
404
404
415
C9 H18
371±8 12
412
400
400
412
1-bromononane
C9 H19 Br
558±12 12
511
498
498
510
1-fluorononane
C9 H19 F
543 12
489
476
476
488
516
496
496
513
467
455
455
466
(1R,3R)-1-methyl-3-(propan-2yl)cyclopentane
234
dimethylcyclopentane
(1S,2R,4R)-4-ethyl-1,2dimethylcyclopentane
1,1,3,3-tetraethylurea
nonane
C9 H20 N2 O
C9 H20
507±1 12
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
C9 H20
498±2 12
462
nonan-1-ol
C9 H20 O
558 12
495
N,N-dipropylpropan-1-amine
C9 H21 N
531±1 12
2-methyloctane
450
450
474
474
462
tripropyl phosphate
C9 H21 O4 P
635
pentamethyl-propylguanidinium
C9 H22 N3
515
495
495
513
C10 F8
494
477
477
492
1,2,3,4,5,6,7,8-octafluoronaphthalene
235
1-bromonaphthalene
C10 H7 Br
386 12
384
374
375
384
1-chloronaphthalene
C10 H7 Cl
376±1 12
373
364
364
372
2-chloronaphthalene
C10 H7 Cl
376 12
374
365
365
373
423
412
412
422
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole
C10 H7 N3 S
azulene
C10 H8
339 12
349
343
343
348
naphthalene
C10 H8
333 11
332
324
324
332
naphthalen-1-amine
C10 H9 N
369
360
360
369
naphthalen-2-amine
C10 H9 N
371
362
362
370
1-methylisoquinoline
C10 H9 N
338±7 12
363
354
354
363
2-methylquinoline
C10 H9 N
349±1 12
379
369
369
378
371
382
2,3-dimethylquinoxaline
C10 H10 N2
382
monoethyl phthalate
C10 H10 O4
477
1,4-bis(ethenyl)benzene
C10 H10
400 9
402
399
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
1-methyl-1H-indene
C10 H10
365±14 12
363
363
2-methyl-1H-indene
C10 H10
371±12 12
367
366
1,2,3,4-tetrahydronaphthalene
C10 H12
368±2 12
364
C10 H12 O
465±1 12
1-methoxy-4-[(E)-prop-1-enyl]benzene
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-
355
355
431
431
364
C10 H13 N5 O4
566
C10 H14 N2
431
422
422
432
5-(hydroxymethyl)oxolane-3,4-diol
3-(1-methylpyrrolidin-2-yl)pyridine
236
1,2,3,4-tetramethylbenzene
C10 H14
417±1 12
402
388
388
427
tert-butylbenzene
C10 H14
396±1 12
398
387
387
398
1,2,4,5-tetramethylbenzene
C10 H14
419±1 12
372
363
363
372
2-tert-butylphenol
C10 H14 O
427±9 12
414
403
413
2-methyl-5-propan-2-ylphenol
C10 H14 O
450±9 12
439
426
437
1-methyl-4-propan-2-ylbenzene
C10 H14
427±1 12
403
417
417
402
487
467
467
487
N,N-diethylpyridine-3-carboxamide
C10 H14 N2 O
C10 H14
440±1 12
419
409
409
419
N,N-diethylaniline
C10 H15 N
462 12
434
423
423
434
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C10 H16 O
392±1 12
409
396
396
410
C10 H18
374±1 12
379
370
370
380
butylbenzene
trans-decahydronaphthalene
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
(1S,4S)-1,3,3-trimethyl-2-
C10 H18 O
413
398
398
414
367
367
377
547
562
oxabicyclo[2.2.2]octane
C10 H18
378±1 12
377
1,10-dichlorodecane
C10 H20 Cl2
623±13 12
564
[(2S)-2-ethylhexyl] acetate
C10 H20 O2
606±1 12
542
521
521
541
1-bromodecane
C10 H21 Br
597±12 12
544
528
529
542
1-fluorodecane
C10 H21 F
583 12
521
506
506
519
decane
C10 H22
546 12
499
485
485
498
3-methyl-1-(3-methylbutoxy)butane
C10 H22 O
581±12 12
519
504
504
520
1-pentoxypentane
C10 H22 O
583±3 12
529
513
513
527
decan-1-ol
C10 H22 O
583±25 12
527
512
512
526
decane-1-thiol
C10 H22 S
612 12
544
527
527
542
2-methylnonane
C10 H22
539±1 12
494
481
481
493
526
545
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
237
pentamethyl-butylguanidinium
C10 H24 N3
547
naphthalene-1-carbaldehyde
C11 H8 O
389
382
382
390
naphthalene-2-carbaldehyde
C11 H8 O
387
378
378
387
1-methylnaphthalene
C11 H10
370±7 12
364
356
356
364
2-methylnaphthalene
C11 H10
371±13 12
365
356
356
365
tryptophan
C11 H12 N2 O2
481
466
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
ethyl (E)-3-phenylprop-2-enoate
C11 H12 O2
477
470
470
477
3-methylbut-2-en-2-ylbenzene
C11 H14
447
440
440
441
1-methyl-1,2,3,4-tetrahydronaphthalene
C11 H14
453
453
467
525
525
539
558
580
2-methyl-N-(phenylmethyl)propan-2-amine
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-
380 9
393
C11 H17 N
467
C11 H20 N2 S
502
dihydro-4H-pyrimidine
238
undecanenitrile
C11 H21 N
566 12
540
methyl decanoate
C11 H22 O2
634 9
582
1-fluoroundecane
C11 H23 F
622 12
553
537
537
552
undecane
C11 H24
585±1 12
531
516
516
529
2-methyldecane
C11 H24
582 12
526
511
511
525
1,3,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
561
1,2,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
563
2,3,4,6,2’,4’,6’-heptachloro-biphenyl
C12 H3 Cl7
596
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
554
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
557
2,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
528
1,2,3,6,9-pentachloro-dibenzofuran
C12 H3 Cl5 O
534
1,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
529
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
239
1,3,4,6,7-pentachloro-dibenzofuran
C12 H3 Cl5 O
527
3,4,5,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
567
2,4,5,2’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
573
2,4,6,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
517
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
527
1,2,3,8-tetrachlorooxanthrene
C12 H4 Cl4 O2
525
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
527
1,2,3,7-tetrachloro-dibenzofuran
C12 H4 Cl4 O
497
1,2,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
499
1,2,4,9-tetrachloro-dibenzofuran
C12 H4 Cl4 O
505
2,3,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
498
2,3,4,2’,4’-pentachloro-biphenyl
C12 H5 Cl5
544
2,4,5,3’,4’-pentachloro-biphenyl
C12 H5 Cl5
541
1,2,8-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
497
1,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
498
2,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
497
1,2,6-trichloro-dibenzofuran
C12 H5 Cl3 O
468
1,2,4-trichloro-dibenzofuran
C12 H5 Cl3 O
468
1,3,7-trichloro-dibenzofuran
C12 H5 Cl3 O
470
467
454
469
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
240
1,4,9-trichloro-dibenzofuran
C12 H5 Cl3 O
474
1,4,6-trichloro-dibenzofuran
C12 H5 Cl3 O
470
3,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
510
2,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
511
2,3,4,4’-tetrachloro-biphenyl
C12 H6 Cl4
488
dichlorodibenzodioxin
C12 H6 Cl2 O2
467
dichlorodibenzofuran
C12 H6 Cl2 O
438
425
437
1,6-dichloro-dibenzofuran
C12 H6 Cl2 O
440
426
439
1,4-dichloro-dibenzofuran
C12 H6 Cl2 O
440
426
426
2,8-dichloro-dibenzofuran
C12 H6 Cl2 O
441
427
427
440
4,6-dichloro-dibenzofuran
C12 H6 Cl2 O
441
427
427
440
1,7-dichloro-dibenzofuran
C12 H6 Cl2 O
440
426
439
3,7-dichloro-dibenzofuran
C12 H6 Cl2 O
441
427
440
2,4,4’-trichloro-biphenyl
C12 H7 Cl3
460
3,4,4’-trichloro-biphenyl
C12 H7 Cl3
481
phenazine
C12 H8 N2
394
4,4’-dichloro-biphenyl
C12 H8 Cl2
452
1,2-dihydroacenaphthylene
phenoxybenzene
472
427
460
383
383
393
432
C12 H10
369 12
376
367
367
375
C12 H10 O
417±5 12
400
389
389
424
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
phenylsulfonylbenzene
C12 H10 SO2
473
457
457
474
phenylsulfinylbenzene
C12 H10 SO
461
450
450
463
phenylsulfanylbenzene
C12 H10 S
449
436
436
naphthalen-2-yl acetate
C12 H10 O2
451
436
450
naphthalen-1-yl acetate
C12 H10 O2
448
434
447
C12 H10 ClO3 P
553
C12 H10 ClP
486
438
438
483
386
377
377
385
[chloro(phenoxy)phosphoryl]oxybenzene
chloro(diphenyl)phosphane
1,1’-biphenyl
241
phenoxyphosphonoyloxybenzene
C12 H10
392±2 12
C12 H11 O3 P
519
2-ethylnaphthalene
C12 H12
412±12 12
409
397
397
409
1-ethylnaphthalene
C12 H12
415±9 12
402
391
391
402
cyclohexylbenzene
C12 H16
426±5 12
414
402
402
413
503
521
N-butyl-N-phenylacetamide
C12 H17 NO
522
N,N-diethyl-3-methylbenzamide
C12 H17 NO
1,2,3,4,5,6-hexamethylbenzene
C12 H18
461±10 12
488
458
458
dodecanenitrile
C12 H23 N
605 12
573
556
556
dicyclohexylphosphine
C12 H23 P
1-bromododecane
C12 H25 Br
683±13 12
607
589
1-fluorododecane
C12 H25 F
662 12
585
567
506
490
572
490
606
567
583
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
C12 H26
625±1 12
563
546
546
562
dodecan-1-ol
C12 H26 O
676±1 12
591
573
573
590
dodecane-1-thiol
C12 H26 S
690 12
607
588
N,N-dibutylbutan-1-amine
C12 H27 N
657±1 12
dodecane
tributyl phosphate
1-(4-isothiocyanatophenoxy)-4-nitrobenzene
565
C12 H27 O4 P
702
C13 H8 N2 O3 S
573
394 9
605
242
acridine
C13 H9 N
acridophosphine
C13 H9 P
9H-fluorene
C13 H10
381±1 12
388
di(phenyl)methanone
C13 H10 O
441±1 12
435
phenyl benzoate
C13 H10 O2
466
ethyl naphthalene-2-carboxylate
C13 H12 O2
475
460
475
ethyl naphthalene-1-carboxylate
C13 H12 O2
481
465
482
424
437
491
509
425
436
phenylmethylbenzene
C13 H12
396
385
385
395
400
411
377
377
387
423
423
434
412
439±1 12
439
465
424
2,6-ditert-butylpyridine
C13 H21 N
methyl dodecanoate
C13 H26 O2
729±1 12
646
C13 H28
664±1 12
595
577
tridecane
509
anthracene-9,10-dione
C14 H8 O2
437
425
9-bromoanthracene
C14 H9 Br
439
424
438
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 (J/mol K)
9-chloroanthracene
C14 H9 Cl
anthracene
C14 H10
phenanthrene
C14 H10
427
414
414
426
389±5 12
398
387
387
398
395±1 12
399
388
388
399
243
2-(phenylmethyl)benzoic acid
C14 H12 O2
490
phenylmethyl benzoate
C14 H12 O2
545±1 12
509
493
benzyloxymethylbenzene
C14 H14 O
525±1 12
494
487
487
497
1-fluorotetradecane
C14 H29 F
741 12
649
628
628
647
anthracene-9-carbonitrile
C15 H9 N
436
423
423
436
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1-
C15 H30
657±14 12
562
pentadecane
C15 H32
743±1 12
659
638
638
657
pyrene
C16 H10
402 12
408
395
395
408
fluoranthene
C16 H10
416±4 12
415
402
402
414
1-phenylnaphthalene
C16 H12
459±1 12
411
1-bromohexadecane
C16 H33 Br
830±17 12
736
hexadecane
C16 H34
782±1 12
692
11H-benzo[b]fluorene
C17 H12
442
428
442
triphenylene
C18 H12
463
447
464
tetracene
C18 H12
methyl-cyclohexane
440 9
453
690
438
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
S0 (J/mol K)
dibenzo[a,i]phenazine
C20 H12 N2
502
dibenzo[b,i]phenazine
C20 H12 N2
504
486
dibenzo[a,h]phenazine
C20 H12 N2
496
477
dibenzo[a,c]phenazine
C20 H12 N2
504
486
G4
W1BD
W1U
244
Table S5: Statistics of a linear fit of calculated to the experimental Standard Entropy, corrected (S0 corr ) values according to y = ax. Uncertainties in the calculation results are used
as weights in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimental values,
average relative deviation in % and the coefficient of determiniation R2 are given.
Source
CBS-QB3
G2
G3
G4
W1BD
W1U
Nqm
1294
1303
1299
1273
460
396
Nexp
1294
1303
1299
1273
460
396
a
RMSD
1.00
13.0
0.98
14.7
0.98
14.6
1.00
12.6
1.00
9.5
1.00
8.7
245
% Dev.
2
3
3
2
2
2
R2
93.1%
93.0%
93.0%
93.0%
93.3%
95.6%
Standard Entropy, corrected in the gas phase
246
Table S6: Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a
relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
problem cases are also marked in italic red.
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
247
(E)-difluorodiazene
N2 F2
270
266
266
269
270
270
(Z)-difluorodiazene
N2 F2
263
259
259
262
263
263
aluminium tribromide
AlBr3
364
359
360
363
trichloroalumane
AlCl3
314
311
311
313
313
313
trifluoroalumane
AlF3
286
283
283
286
286
286
trichloroarsane
AsCl3
329
321
322
329
trifluoroarsane
AsF3
291
285
286
beryllium dichloride
BeCl2
245
245
245
245
245
245
beryllium difluoride
BeF2
213
212
212
220
221
221
beryllium oxide
BeO
197
197
197
197
197
197
beryllium sulfide
BeS
210
210
210
210
210
210
oxo-oxoboranyloxy-borane
B2 O3
291
289
289
291
BN
197
197
197
197
197
197
tribromoborane
BBr3
325
322
322
324
trichloroborane
BCl3
290
287
287
290
290
290
trifluoroborane
BF3
255
253
253
254
255
255
boron nitride
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
248
bromine chloride
BrCl
240
239
239
240
bromine fluoride
BrF
229
228
228
229
molecular bromine
Br2
240
238
239
240
bromine pentafluoride
BrF5
334
314
314
325
calcium bromide
CaBr2
272
238
269
270
calcium chloride
CaCl2
297
282
287
calcium fluoride
CaF2
274
262
273
calcium oxide
CaO
219
calcium sulfide
CaS
232
chlorine fluoride
ClF
chlorine oxide
molecular chlorine
219
219
234
232
232
218
217
217
218
218
218
ClO
221
221
221
221
221
221
Cl2
217
216
216
217
217
217
SiClF3
308
304
304
307
308
308
difluorosilicon
F2 Si
257
256
256
257
257
257
N-oxonitramide
N2 O3
307
298
298
307
307
307
F2
197
196
196
196
196
196
oxogermanium
GeO
224
224
223
224
sulfanylidenegermanium
GeS
236
235
235
236
lithium bromide
LiBr
224
224
225
224
chloro(trifluoro)silane
molecular fluorine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
249
lithium chloride
LiCl
213
213
213
213
213
213
lithium fluoride
LiF
200
200
200
200
200
200
magnesium dibromide
MgBr2
279
276
279
278
magnesium dichloride
MgCl2
257
256
256
255
266
266
magnesium difluoride
MgF2
233
231
231
231
242
242
magnesium oxide
MgO
213
213
213
224
213
213
magnesium sulfide
MgS
225
225
225
225
225
225
nitric oxide
NO
205
205
205
205
205
205
nitrogen dioxide
NO2
240
239
239
240
240
240
molecular nitrogen
N2
186
185
185
186
186
186
azanylidynephosphane
NP
211
211
211
211
211
211
nitrogen trichloride
Cl3 N
299
291
291
298
298
298
nitrogen trifluoride
NF3
261
257
257
260
261
261
nitrosyl bromide
BrNO
273
272
272
273
nitrosyl chloride
NClO
262
260
260
261
261
261
nitrosyl fluoride
FNO
248
245
245
247
248
248
nitrous oxide
N2 O
220
218
218
219
219
219
nitryl fluoride
FNO2
265
261
261
264
264
264
nitryl chloride
ClNO2
278
273
273
278
278
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
250
molecular oxygen
O2
199
199
199
199
199
199
ozone
O3
238
236
236
238
238
238
perchloryl fluoride
ClFO3
282
275
275
280
279
279
trichlorophosphane
PCl3
314
308
308
313
trifluorophosphane
PF3
275
271
271
274
274
274
phosphorus(V) oxychloride
Cl3 OP
336
328
328
335
335
335
phosphorus(V) oxyfluoride
PF3 O
288
284
284
287
286
286
potassium bromide
KBr
250
250
251
250
potassium chloride
KCl
239
240
239
239
potassium fluoride
KF
225
226
225
225
silicon monosulfide
SiO
224
223
223
224
224
224
oxoniumylidynesilanide
SiO
211
211
211
211
211
211
sodium bromide
NaBr
241
241
241
241
sodium chloride
NaCl
230
230
230
229
230
230
sodium fluoride
NaF
217
216
216
216
217
217
sulfur dioxide
SO2
248
247
247
248
248
248
fluoro thiohypofluorite
SF2
260
257
257
258
258
258
sulfur trioxide
SO3
257
254
254
257
257
257
sulfur hexafluoride
SF6
325
313
313
320
320
320
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
sulfur tetrafluoride
SF4
306
296
296
302
302
302
1,1,2,2-tetrafluorohydrazine
N2 F4
323
312
312
321
323
323
tetrafluorosilane
SiF4
284
281
281
283
284
284
thionyl chloride
SOCl2
310
303
303
309
309
309
trichloro(fluoro)silane
SiCl3 F
333
327
327
332
332
332
BF
201
200
200
200
200
200
sulfur dichloride
SCl2
283
280
280
282
282
282
fluorooxy hypofluorite
F2 O2
281
276
276
280
280
280
difluorine monoxide
F2 O
247
244
244
246
247
247
selenium hexafluoride
SeF6
322
306
308
316
tetrachlorogermane
GeCl4
351
345
344
351
tetrafluorogermane
GeF4
305
300
298
304
sulfuryl fluoride
SO2 F2
287
281
281
285
285
285
bromine monoxide
BrO
227
227
227
227
bromine dioxide
BrO2
277
274
274
276
trifluoro-λ 3 -chlorane
ClF3
282
273
273
280
280
280
oxocopper
CuO
224
thionyl difluoride
SOF2
283
275
276
280
280
280
OP
218
218
218
218
218
218
boron monofluoride
251
phosphorus monoxide
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
252
sulfur monoxide
OS
222
221
221
222
222
222
disulfur monoxide
S2 O
267
265
265
267
267
267
oxotitanium
TiO
212
212
trifluoro(sulfanylidene)-λ 5 -phosphane
PSF3
301
296
296
299
299
299
thiothionyl fluoride
S2 F2
297
290
290
294
294
294
iron difluoride
FeF2
275
iron sulfide
FeS
226
nickel dichloride
NiCl2
293
zinc oxide
ZnO
220
titanium tetrafluoride
TiF4
titanium tetrachloride
TiCl4
352
349
iron oxide
FeO
232
221
white phosphor
P4
301
296
296
301
300
300
copper chloride
CuCl
231
copper fluoride
CuF
220
nickel sulfide
NiS
227
difluorodisulfane
S2 F2
305
301
301
303
303
303
trichlorogallane
Cl3 Ga
341
338
338
340
tetrachlorosilane
Cl4 Si
354
348
348
353
353
353
228
218
301
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
253
dilithium
Li2
197
198
198
197
197
197
disilicon
Si2
218
218
218
218
218
218
diphosphorus
P2
218
217
217
218
218
218
disulfur
S2
223
222
222
222
222
222
pentafluorophosphorane
PF5
290
285
285
288
288
pentachlorophosphorane
PCl5
356
357
357
366
sulfuryl dichloride
Cl2 O2 S
320
312
312
320
319
319
disulfur dichloride
Cl2 S2
323
323
328
328
328
dinitrogen tetroxide
N2 O4
313
304
304
313
313
313
difluoroboranyl(difluoro)borane
B2 F4
339
309
309
342
fluorine monoxide
OF
211
211
211
211
211
211
λ -borane
BH
172
172
172
172
172
172
difluoramine
F2 HN
253
250
250
252
253
253
hydrogen azide
HN3
239
238
238
239
239
239
hydrogen bromide
HBr
198
198
198
198
hydrogen chloride
HCl
187
186
186
187
187
187
hydrogen fluoride
HF
174
173
173
174
174
174
λ 1 -oxidane
HO
178
178
178
178
178
178
HOCl
237
235
235
236
236
236
hypochlorous acid
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
λ 1 -azane
HN
181
181
181
181
181
181
lithium hydride
LiH
171
171
171
171
171
171
lithium hydroxide
LiOH
209
213
213
212
210
210
nitric acid
HNO3
266
263
263
266
266
266
nitrous acid
HNO2
248
246
246
248
248
248
KH
198
198
198
198
potassium hydroxide
KOH
236
234
234
236
sodium hydride
HNa
188
188
188
188
188
188
sodium hydroxide
NaOH
236
227
227
245
238
238
trichlorosilicon
SiHCl3
315
311
311
315
trifluorosilane
SiHF3
278
276
276
278
HS
192
192
192
192
192
192
beryllium dihydride
BeH2
169
169
169
169
169
169
calcium hydroxide
CaH2 O2
288
272
284
287
dichlorosilane
Cl2 H2 Si
293
290
290
293
293
293
difluorosilane
SiH2 F2
268
266
266
268
268
268
sulfuric acid
H2 SO4
303
298
298
304
302
302
molecular hydrogen
H2
125
124
124
124
125
125
hydrogen peroxide
H2 O2
228
226
226
227
227
227
potassium hydride
254
λ 1 -sulfane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
255
hydrogen selenide
H2 Se
219
219
219
219
hydrogen sulfide
H2 S
206
205
205
206
206
206
oxidane
H2 O
189
188
188
189
189
189
amino
NH2
200
200
200
200
200
200
arsine
AsH3
223
222
222
223
borane
BH3
188
188
188
188
188
188
boric acid
BH3 O3
282
280
280
282
282
282
bromosilane
SiH3 Br
263
261
261
263
chlorogermane
H3 ClGe
264
263
263
264
chlorosilane
SiH3 Cl
251
249
249
251
251
251
fluorogermane
FGeH3
252
250
250
252
fluorosilane
SiH3 F
238
237
237
238
238
238
hydroxylamine
H3 NO
234
233
233
235
235
235
phosphane
H3 P
210
209
209
210
210
210
azane
NH3
192
192
192
192
192
192
germane
GeH4
217
216
217
217
hydrazine
N2 H4
236
235
235
236
236
236
silane
H4 Si
204
204
204
204
204
204
diborane(6)
B2 H6
244
242
242
244
243
243
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
274
273
274
S0 corr (J/mol K)
disilane
Si2 H6
pentaborane(9)
B5 H9
tetraborane(10)
B4 H10
hexaborane(10)
bromo(trifluoro)methane
256
270
270
285
285
294
295
295
294
293
293
B6 H10
306
301
301
306
305
305
CBrF3
298
294
294
298
carbon dioxide
CO2
214
218
213
213
214
214
carbon monosulfide
CS
210
210
210
210
210
210
carbon monoxide
CO
197
197
197
198
197
197
tetrachloromethane
CCl4
311
304
304
310
311
311
tetrafluoromethane
CF4
262
259
259
262
262
262
carbonyl difluoride
CF2 O
259
257
257
259
259
259
chloro(trifluoro)methane
CClF3
286
282
282
286
286
286
carbononitridic chloride
CNCl
235
234
234
235
235
235
carbononitridic fluoride
CNF
224
222
222
223
224
224
dibromo(difluoro)methane
CBr2 F2
326
321
321
326
dichloro(difluoro)methane
CCl2 F2
302
297
297
302
302
302
trichloro(fluoro)methane
CCl3 F
310
305
305
310
310
310
CS2
244
242
242
243
243
243
CBrCl3
334
327
328
334
carbon disulfide
bromo trichloro methane
274
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
231
231
S0 corr (J/mol K)
sulfanylidenemethanone
COS
231
231
231
231
cyanogen bromide
CNBr
247
244
245
247
CBrClF2
320
315
315
320
cyano-radical
CN
202
202
202
202
202
202
trifluoromethyl radical
CF3
265
263
263
265
265
265
COCl2
290
286
286
289
289
289
bromo-chloro-fluoromethane
CHBrClF
306
302
302
306
chloro(difluoro)methane
CHClF2
282
279
279
281
281
281
dichloro(fluoro)methane
CHCl2 F
294
290
290
294
294
294
formyl fluoride
CHFO
247
245
245
246
247
247
formonitrile
HCN
201
200
200
201
201
201
isocyanic acid
CHNO
238
237
237
238
238
238
bromoform
CHBr3
332
327
327
332
chloroform
CHCl3
296
292
292
296
296
296
fluoroform
CHF3
260
258
258
259
260
260
isothiocyanic acid
CHNS
250
251
251
250
250
250
CHBrF2
294
291
291
293
CHO
224
224
224
224
224
224
CH2 BrCl
288
286
286
288
bromo-chloro-difluoromethane
carbonyl dichloride
257
bromodifluoromethane
methanone
bromo(chloro)methane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
chloro(fluoro)methane
CH2 ClF
265
263
263
264
264
264
diazomethane
CH2 N2
248
245
245
248
248
248
dibromomethane
CH2 Br2
294
291
291
294
dichloromethane
CH2 Cl2
270
268
268
270
270
270
difluoromethane
CH2 F2
252
251
251
252
252
252
methanal
CH2 O
218
218
218
218
218
218
methanoic acid
CH2 O2
248
247
247
248
248
248
CH2
201
201
201
201
201
201
borane carbonyl
BH3 CO
249
249
249
249
249
249
bromomethane
CH3 Br
246
245
245
246
chloromethane
CH3 Cl
234
233
233
234
234
234
fluoromethane
CH3 F
223
222
222
222
223
223
methanamide
CH3 NO
258
262
262
261
258
258
nitromethane
CH3 NO2
266
264
264
294
293
293
trichloro(methyl)silane
SiCH3 Cl3
350
344
344
350
350
350
methyl nitrite
CH3 NO2
283
294
294
282
282
282
methyl nitrate
CH3 NO3
308
302
302
307
307
307
methanesulfonyl chloride
CH3 ClO2 S
321
313
313
321
320
320
trichloro(methyl)germane
CH3 Cl3 Ge
373
373
380
carbene
258
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
259
methyl
CH3
210
212
212
210
methane
CH4
186
186
186
186
186
186
methanethiol
CH4 S
254
252
252
254
254
254
methanol
CH4 O
238
237
237
238
238
238
hydroperoxymethane
CH4 O2
272
267
267
269
270
270
urea
CH4 N2 O
267
264
264
267
267
267
methyl dichlorosilane
CH4 Cl2 Si
330
326
326
330
329
329
thiourea
CH4 N2 S
303
287
287
303
283
283
CH5 N
240
239
239
240
240
240
CH5 ClSi
298
295
295
298
298
298
CH6 Si
255
254
254
255
255
255
1,1,1-trichloro-2,2,2-trifluoro-ethane
C2 Cl3 F3
385
375
375
385
1,1,2-trichloro-1,2,2-trifluoro-ethane
C2 Cl3 F3
386
376
376
386
1,2-dichloro-1,1,2,2-tetrafluoroethane
C2 Cl2 F4
377
367
367
377
1-chloro-1,1,2,2,2-pentafluoroethane
C2 ClF5
367
358
358
367
1-chloro-1,2,2-trifluoroethene
C2 ClF3
322
316
316
322
2,2,2-trifluoroacetonitrile
C2 F3 N
298
293
293
298
298
298
2,2,2-trichloroacetonitrile
C2 Cl3 N
342
335
335
342
343
343
C2 N2
233
233
234
234
methanamine
chloro(methyl)silicon
methylsilane
oxalonitrile
322
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
341
341
S0 corr (J/mol K)
1,1,2,2-tetrachloroethene
260
C2 Cl4
341
334
334
341
1-bromo-1,2,2-trifluoroethene
C2 BrF3
334
328
328
333
1,1-dichloro-1,2,2,2-tetrafluoroethane
C2 Cl2 F4
368
358
358
368
1,1,1,2,2,2-hexachloroethane
C2 Cl6
406
393
393
406
406
1,1,1,2,2,2-hexafluoroethane
C2 F6
349
341
341
348
348
1,1,1,2,2-pentachloro-2-fluoroethane
C2 Cl5 F
397
385
385
396
1,1,2,2-tetrachloro-1,2-difluoroethane
C2 Cl4 F2
396
385
385
396
396
1,1,1,2-tetrachloro-2,2-difluoroethane
C2 Cl4 F2
387
376
376
387
387
C2 F4
311
306
306
311
311
311
C2 Cl4 O
377
367
367
377
C2
185
185
185
185
185
185
bromoethyne
C2 HBr
253
246
249
252
chloroethyne
C2 HCl
240
237
237
241
240
240
fluoroethyne
C2 HF
229
226
226
229
229
229
1,1,1,2,2-pentachloroethane
C2 HCl5
392
382
382
392
1,1,2-trichloroethene
C2 HCl3
325
320
320
325
C2 HF3 O2
348
339
339
347
347
347
C2 HF3
292
289
289
292
292
292
C2 HClF2
303
299
299
302
303
303
1,1,2,2-tetrafluoroethene
2,2,2-trichloroacetyl chloride
dicarbon
2,2,2-trifluoroacetic acid
1,1,2-trifluoroethene
2-chloro-1,1-difluoroethene
348
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
372
W1U
S0 corr (J/mol K)
difluoromethoxy(trifluoro)methane
C2 HF5 O
372
364
364
370
C2 HBrClF3
365
357
358
365
C2 HF5
335
328
328
334
2-chloro-1,1,1,2-tetrafluoroethane
C2 HClF4
345
337
337
345
2,2,2-trichloroacetaldehyde
C2 HCl3 O
329
329
336
2,2-dichloro-1,1,1-trifluoroethane
C2 HCl2 F3
354
346
346
354
1,2-dichloro-1,1,2-trifluoroethane
C2 HCl2 F3
364
355
355
364
1,1,1,2-tetrafluoroethane
C2 H2 F4
325
320
320
325
1,1,2,2-tetrabromoethane
C2 H2 Br4
416
405
407
415
1,1,2,2-tetrachloroethane
C2 H2 Cl4
369
362
362
369
1,1-dichloroethene
C2 H2 Cl2
288
284
284
1,1-difluoroethene
C2 H2 F2
265
262
2-chloroacetyl chloride
C2 H2 Cl2 O
332
(Z)-1,2-dichloroethene
C2 H2 Cl2
cis-1,2-difluoroethene
2-bromo-2-chloro-1,1,1-trifluoroethane
1,1,1,2,2-pentafluoroethane
334
261
336
336
325
325
288
288
288
262
265
265
265
327
327
332
332
332
290
286
286
289
289
289
C2 H2 F2
274
272
272
274
274
274
oxaldehyde
C2 H2 O2
279
277
277
279
280
280
ethenone
C2 H2 O
247
245
245
247
247
247
C2 H2 Cl2
290
287
287
290
290
290
C2 H2
194
192
192
195
194
194
(E)-1,2-dichloroethene
acetylene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
354
S0 corr (J/mol K)
2,2-dichloroacetic acid
262
C2 H2 Cl2 O2
353
347
347
353
354
1,1,1,2-tetrachloroethane
C2 H2 Cl4
358
350
350
358
359
1,1,2,2-tetrafluoroethane
C2 H2 F4
329
323
323
328
329
329
1,1,1-trichloro-2-fluoroethane
C2 H2 Cl3 F
349
341
341
349
2,2,2-trifluoroacetamide
C2 H2 F3 NO
346
345
345
347
348
348
2-chloro-1,1,1-trifluoroethane
C2 H2 ClF3
327
321
321
327
327
327
1,1,1-trichloroethane
C2 H3 Cl3
329
323
323
329
1,1,1-trifluoroethane
C2 H3 F3
296
292
292
296
296
296
1,1,2-trichloroethane
C2 H3 Cl3
343
338
338
343
343
343
1-chloro-1,1-difluoroethane
C2 H3 ClF2
308
302
302
308
308
308
acetonitrile
C2 H3 N
242
241
241
242
bromoethene
C2 H3 Br
275
273
273
275
chloroethene
C2 H3 Cl
264
262
262
264
263
263
fluoroethene
C2 H3 F
252
251
251
252
252
252
methylimino(oxo)methane
C2 H3 NO
290
294
294
293
292
292
1-nitroethene
C2 H3 NO2
303
299
299
302
303
303
acetyl chloride
C2 H3 ClO
282
279
279
282
282
282
isocyanomethane
C2 H3 N
246
244
244
246
246
246
1,1,2-trifluoroethane
C2 H3 F3
311
307
307
311
311
311
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
307
307
307
319
319
S0 corr (J/mol K)
263
2-chloroacetaldehyde
C2 H3 ClO
307
307
307
1,1-dichloro-1-fluoroethane
C2 H3 Cl2 F
319
313
313
methyl carbonochloridate
C2 H3 ClO2
324
318
318
324
324
324
trichloro(ethenyl)silane
C2 H3 Cl3 Si
380
373
373
380
380
380
1,1-dichloroethane
C2 H4 Cl2
304
300
300
304
304
304
1,1-difluoroethane
C2 H4 F2
281
278
278
281
282
282
1,2-dibromoethane
C2 H4 Br2
333
329
329
333
1,2-dichloroethane
C2 H4 Cl2
310
306
306
310
310
310
1,2-difluoroethane
C2 H4 F2
295
291
291
295
296
296
1-chloro-1-fluoroethane
C2 H4 ClF
293
289
289
293
293
293
ethanal
C2 H4 O
252
250
250
252
251
251
acetic acid
C2 H4 O2
287
283
283
288
287
287
oxirane
C2 H4 O
242
241
241
242
242
242
methyl formate
C2 H4 O2
294
289
289
294
293
293
C2 H4
219
218
218
219
219
219
ethynylsilane
C2 H4 Si
277
273
273
277
277
277
1,1-dibromoethane
C2 H4 Br2
327
323
323
327
difluoro(methoxy)methane
C2 H4 F2 O
318
313
313
317
318
318
C2 H4 S
261
259
259
261
261
261
ethene
thiirane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
314
314
S0 corr (J/mol K)
264
2-chloroethanol
C2 H5 ClO
313
308
308
314
ethanamide
C2 H5 NO
312
298
298
303
bromoethane
C2 H5 Br
287
284
284
287
chloroethane
C2 H5 Cl
275
273
273
275
275
aziridine
C2 H5 N
250
248
248
250
250
250
fluoroethane
C2 H5 F
264
262
262
264
264
264
2-aminoacetic acid
C2 H5 NO2
315
310
310
314
317
317
nitroethane
C2 H5 NO2
327
321
321
324
327
327
N-methylformamide
C2 H5 NO
289
287
287
289
289
289
trichloro(ethyl)silane
C2 H5 Cl3 Si
399
391
391
399
ethanesulfonyl chloride
C2 H5 ClO2 S
362
351
351
361
360
1,2-ethanedithiol
C2 H6 S2
327
321
321
325
325
325
methyldisulfanylmethane
C2 H6 S2
337
331
331
337
337
337
methylsulfanylmethane
C2 H6 S
284
280
280
284
284
284
methylsulfonylmethane
C2 H6 O2 S
322
314
314
322
321
methylsulfinylmethane
C2 H6 OS
309
301
301
308
307
307
ethane
C2 H6
228
226
226
228
228
228
ethanethiol
C2 H6 S
285
282
282
285
285
285
ethanol
C2 H6 O
278
275
275
279
279
279
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
265
ethane-1,2-diol
C2 H6 O2
309
303
303
310
311
311
methoxymethane
C2 H6 O
264
262
262
264
265
265
ethyl hydrogen sulfate
C2 H6 O4 S
385
385
385
392
dimethyl sulfate
C2 H6 O4 S
407
396
396
404
dichloro(dimethyl)silane
C2 H6 Cl2 Si
365
359
359
366
365
365
2-sulfanylethanol
C2 H6 OS
332
321
321
329
330
330
methylurea
C2 H6 N2 O
318
310
310
319
2-aminoethanol
C2 H7 NO
308
303
303
308
309
309
N-methylmethanamine
C2 H7 N
271
269
269
271
272
272
ethanamine
C2 H7 N
272
269
269
272
272
272
C2 H7 ClSi
335
331
331
336
335
335
1,2-diaminoethane
C2 H8 N2
303
299
299
303
304
304
dimethyl silane
C2 H8 Si
302
300
300
303
303
303
1,1,1,3,3,3-hexafluoropropan-2-one
C3 F6 O
400
389
389
399
C3 F8
415
401
401
400
400
chloro(dimethyl)silane
1,1,1,2,2,3,3,3-octafluoropropane
1,1,2-trifluoro-2-(trifluoromethoxy)ethene
C3 F6 O
1,1,1,2,3,3,3-heptafluoropropane
C3 HF7
399
388
388
propanedinitrile
C3 H2 N2
289
285
285
289
1,1,1,3,3,3-hexafluoropropane
C3 H2 F6
380
371
371
378
380
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
270
270
290
290
S0 corr (J/mol K)
1,1,1,2,3,3-hexafluoropropane
C3 H2 F6
392
383
383
391
1,3-oxazole
C3 H3 NO
270
267
267
270
prop-2-enenitrile
C3 H3 N
273
270
270
272
3-chloroprop-1-yne
C3 H3 Cl
291
286
286
291
1,1,1,3,3-pentafluoropropane
C3 H3 F5
374
366
366
372
1,1,2,2,3-pentafluoropropane
C3 H3 F5
385
377
377
385
1,1,1,2,2-pentafluoropropane
C3 H3 F5
360
351
351
360
C3 H4
243
240
240
242
oxetan-2-one
C3 H4 O2
285
282
282
285
285
285
1,3-dioxolan-2-one
C3 H4 O3
285
282
282
285
285
285
prop-2-enal
C3 H4 O
287
284
284
286
286
286
prop-1-yne
C3 H4
247
244
244
248
247
247
ethenyl formate
C3 H4 O2
320
319
319
320
320
320±1
prop-2-yn-1-ol
C3 H4 O
289
281
281
287
287
287
(E)-1,3-dichloroprop-1-ene
C3 H4 Cl2
338
334
334
338
338
338
(Z)-1,3-dichloroprop-1-ene
C3 H4 Cl2
340
336
336
339
1,2,3-trichloropropane
C3 H5 Cl3
379
372
372
379
2-bromoprop-1-ene
C3 H5 Br
306
302
302
306
2-chloroprop-1-ene
C3 H5 Cl
294
291
291
294
propa-1,2-diene
266
379
294
294
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
3-bromoprop-1-ene
C3 H5 Br
317
314
314
317
3-chloroprop-1-ene
C3 H5 Cl
306
303
303
306
(Z)-1-fluoroprop-1-ene
C3 H5 F
288
285
285
287
288
(E)-1-fluoroprop-1-ene
C3 H5 F
286
283
283
285
285
2-fluoroprop-1-ene
C3 H5 F
283
280
280
283
283
3-fluoroprop-1-ene
C3 H5 F
295
292
292
295
295
295
C3 H5 NO
321
316
316
321
321
321
propanenitrile
C3 H5 N
284
281
281
284
(Z)-1-chloroprop-1-ene
C3 H5 Cl
300
297
297
299
300
300
(E)-1-chloroprop-1-ene
C3 H5 Cl
292
289
289
292
292
292
acrylamide
C3 H5 NO
321
305
305
308
323
323
364
364
375
372
372±1
297
297
300
295
296
3-hydroxypropanenitrile
267
methyl 2-chloroacetate
C3 H5 ClO2
300
306
288
(1E)-1-bromo-1-propene
C3 H5 Br
(1Z)-1-bromo-1-propene
C3 H5 Br
1,2-dibromopropane
C3 H6 Br2
366
360
360
366
1,2-difluoropropane
C3 H6 F2
323
318
318
323
323
323
1,2-dichloropropane
C3 H6 Cl2
343
337
337
342
342
342
1,3,5-trioxane
C3 H6 O3
289
285
285
288
289
1,3-dichloropropane
C3 H6 Cl2
357
352
352
357
357
357±1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
268
propan-2-one
C3 H6 O
310
297
297
298
301
301
dimethyl carbonate
C3 H6 O3
360
350
350
360
358
358±1
ethyl formate
C3 H6 O2
334
327
327
334
333
333±1
methyl acetate
C3 H6 O2
337
325
325
335
335
335
(2R)-2-methyloxirane
C3 H6 O
280
276
276
280
280
280
oxetane
C3 H6 O
277
276
276
279
280
280
propanal
C3 H6 O
301
298
298
301
301
301
propanoic acid
C3 H6 O2
325
320
320
326
325
325
C3 H6
256
263
263
256
264
264
1,3-dithiolane
C3 H6 S2
324
322
322
325
323
323
2,2-dichloropropane
C3 H6 Cl2
328
321
321
328
328
328
prop-2-en-1-ol
C3 H6 O
302
299
299
303
303
303
thiethane
C3 H6 S
287
284
284
286
286
286
methoxyethene
C3 H6 O
294
291
291
293
294
294
C3 H6
237
235
235
237
237
237
1-hydroxypropan-2-one
C3 H6 O2
335
328
328
334
335
oxiran-2-ylmethanol
C3 H6 O2
318
312
312
318
318
318
380
381
381±1
prop-1-ene
cyclopropane
1,3-dichloropropan-2-ol
C3 H6 Cl2 O
373
373
2,3-dichloropropan-1-ol
C3 H6 Cl2 O
376
376
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
280
280
S0 corr (J/mol K)
269
2-methyloxirane
C3 H6 O
280
276
276
280
1-bromopropane
C3 H7 Br
327
323
323
327
1-chloropropane
C3 H7 Cl
316
312
312
316
316
316
1-fluoropropane
C3 H7 F
303
300
300
303
303
303
2-bromopropane
C3 H7 Br
315
310
310
315
2-chloropropane
C3 H7 Cl
303
299
299
303
303
303
2-fluoropropane
C3 H7 F
293
289
289
293
293
293
2-nitropropane
C3 H7 NO2
349
343
343
351
351
351
prop-2-en-1-amine
C3 H7 N
302
299
299
302
302
302
cyclopropanamine
C3 H7 N
279
275
275
279
279
279
propan-2-yl nitrate
C3 H7 NO3
373
365
365
373
N-methylacetamide
C3 H7 NO
341
345
345
346
N,N-dimethylformamide
C3 H7 NO
306
303
303
306
306
306
3-chloropropan-1-ol
C3 H7 ClO
353
347
347
353
354
354±1
1-nitropropane
C3 H7 NO2
363
335
335
366
372
372±1
3-chloropropane-1,2-diol
C3 H7 ClO2
370
363
363
370
371
1-chloropropan-2-ol
C3 H7 ClO
338
332
332
338
338
338
propane-1,3-diol
C3 H8 O2
345
340
340
346
348
348±1
propan-1-ol
C3 H8 O
319
315
315
320
320
320±1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
313
S0 corr (J/mol K)
propane-2-thiol
C3 H8 S
313
307
307
313
313
propan-2-ol
C3 H8 O
297
293
293
298
298
dimethoxymethane
C3 H8 O2
340
335
335
339
340
340±1
methoxyethane
C3 H8 O
310
307
307
310
311
311
C3 H8
269
266
266
269
269
269
2-methoxyethanol
C3 H8 O2
349
343
343
348
350
propane-1-thiol
C3 H8 S
328
322
322
327
propane-1,2-diol
C3 H8 O2
327
323
323
327
(2S)-propane-1,2-diol
C3 H8 O2
327
323
323
327
(2R)-propane-1,2-diol
C3 H8 O2
327
323
323
327
methylsulfanylethane
C3 H8 S
331
326
326
331
1,3-dimethylurea
C3 H8 N2 O
361
349
349
360
360
(2R)-1-aminopropan-2-ol
C3 H9 NO
331
326
326
332
333
chloro(trimethyl)silane
C3 H9 ClSi
371
365
365
372
371
371
N-methylethanamine
C3 H9 N
311
307
307
311
312
312
propan-1-amine
C3 H9 N
312
308
308
312
312
propan-2-amine
C3 H9 N
299
295
295
300
trimethylborane
C3 H9 B
307
304
304
308
N,N-dimethylmethanamine
C3 H9 N
297
293
293
297
propane
270
300
297
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
350
350±1
341
341
351
351±1
S0 corr (J/mol K)
271
3-aminopropan-1-ol
C3 H9 NO
349
343
343
trimethylalumane
C3 H9 Al
341
338
338
342
trimethylsilane
C3 H10 Si
340
336
336
341
propane-1,3-diamine
C3 H10 N2
350
344
344
350
1,1,2,3,4,4-hexachlorobuta-1,3-diene
C4 Cl6
474
459
459
473
1,1,2,3,4,4-hexafluorobuta-1,3-diene
C4 F6
409
400
400
406
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
C4 F8
446
431
431
445
1,1,2,2,3,3,4,4-octafluorocyclobutane
C4 F8
416
402
402
419
C4 H2 O3
310
305
305
309
309
309
1,3-butadiyne
C4 H2
241
233
233
242
241
241
but-1-en-3-yne
C4 H4
277
273
273
277
277
277
4-methylideneoxetan-2-one
C4 H4 O2
304
300
300
304
304
304
furan
C4 H4 O
267
264
264
267
pyrimidine
C4 H4 N2
280
276
276
280
280
280
butanedinitrile
C4 H4 N2
334
329
329
334
thiophene
C4 H4 S
278
275
275
278
278
278
oxolane-2,5-dione
C4 H4 O3
338
328
328
331
329
329
1H-pyrrole
C4 H5 N
270
267
267
270
270
270
C4 H5 NO2
328
322
322
328
326
furan-2,5-dione
pyrrolidine-2,5-dione
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
272
(2E)-2-butenenitrile
C4 H5 N
307
303
303
306
307
307
(2Z)-2-butenenitrile
C4 H5 N
307
303
303
306
307
307
buta-1,2-diene
C4 H6
290
286
286
289
290
290
buta-1,3-diene
C4 H6
285
283
283
285
285
285
but-1-yne
C4 H6
289
284
284
289
289
289
2,3-dihydrofuran
C4 H6 O
290
290
290
294
291
291
2,3-dihydrothiophene
C4 H6 S
287
284
284
287
287
287
2,5-dihydrofuran
C4 H6 O
290
285
285
289
289
289
2,5-dihydrothiophene
C4 H6 S
302
297
297
301
301
301
2-methylprop-2-enal
C4 H6 O
321
318
318
321
322
322
acetyl acetate
C4 H6 O3
391
383
383
390
C4 H6
268
265
265
267
267
267
ethenoxyethene
C4 H6 O
326
328
328
325
326
326±1
2-methyl-2-propenoic acid
C4 H6 O2
340
334
334
339
339
339
methyl prop-2-enoate
C4 H6 O2
352
345
345
352
351
351±1
(E)-but-2-enal
C4 H6 O
311
307
307
311
310
310
(E)-but-2-enoic acid
C4 H6 O2
332
327
327
332
(Z)-but-2-enoic acid
C4 H6 O2
350
349
349
346
351
351
ethenyl acetate
C4 H6 O2
360
354
354
359
360
cyclobutene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
276
S0 corr (J/mol K)
oxolan-2-one
C4 H6 O2
306
302
302
306
C4 H6
277
272
272
304
276
3,4-dichlorobut-1-ene
C4 H6 Cl2
373
367
367
373
373
1,3-dichlorobut-2-ene
C4 H6 Cl2
364
364
(E)-1,4-dichlorobut-2-ene
C4 H6 Cl2
381
375
375
380
380
2-methylpropanenitrile
C4 H7 N
314
309
309
314
314
314
butanenitrile
C4 H7 N
324
320
320
324
3-methoxypropanenitrile
C4 H7 NO
361
355
355
360
pyrrolidin-2-one
C4 H7 NO
310
306
306
310
310
310
(1E)-1-chloro-1-butene
C4 H7 Cl
324
320
320
(1Z)-1-chloro-1-butene
C4 H7 Cl
321
316
316
321
320
320
2-ethyloxirane
C4 H8 O
319
314
314
320
319
1,3-dioxane
C4 H8 O2
304
299
299
303
304
1,3-dithiane
C4 H8 S2
340
333
333
340
340
1,4-dichlorobutane
C4 H8 Cl2
398
390
390
397
397
1,4-dioxane
C4 H8 O2
309
304
304
309
308
C4 H8
305
302
302
305
305
305
butan-2-one
C4 H8 O
347
341
341
344
349
349
2-methylpropanoic acid
C4 H8 O2
353
346
346
354
354
354
2-butyne
273
but-1-ene
369
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
1-chloro-2-(2-chloroethoxy)ethane
274
C4 H8 Cl2 O
437
427
427
436
butanal
C4 H8 O
338
333
333
338
butanoic acid
C4 H8 O2
366
358
358
367
366
366±1
(Z)-but-2-ene
C4 H8
302
299
299
301
302
302
ethyl acetate
C4 H8 O2
354
347
347
355
354
354±1
ethoxyethene
C4 H8 O
328
323
323
365
354
354±1
2-methylpropanal
C4 H8 O
331
326
326
331
331
331
methylcyclopropane
C4 H8
283
280
280
283
283
283
2-methylprop-1-ene
C4 H8
290
286
286
289
propyl formate
C4 H8 O2
375
366
366
374
tetrahydrothiophene 1,1-dioxide
C4 H8 O2 S
344
339
339
347
oxolane
C4 H8 O
296
291
291
298
(E)-but-2-ene-1,4-diol
C4 H8 O2
365
365
372
(Z)-but-2-ene-1,4-diol
C4 H8 O2
373
333
333
374
methyl propanoate
C4 H8 O2
373
361
361
373
thiolane
C4 H8 S
306
302
302
306
cyclobutane
C4 H8
264
261
261
264
(E)-2-butene
C4 H8
298
295
295
298
298
298
C4 H8 O
309
303
303
309
308
308
2,2-dimethyloxirane
290
306
306
264
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
275
2-methyl-1,3-dioxolane
C4 H8 O2
324
319
319
1-bromobutane
C4 H9 Br
368
362
362
367
1-chloro-2-methylpropane
C4 H9 Cl
342
336
336
342
342
342
1-chlorobutane
C4 H9 Cl
356
350
350
356
356
356±1
2-bromo-2-methylpropane
C4 H9 Br
339
332
332
339
2-bromobutane
C4 H9 Br
353
347
348
353
2-chloro-2-methylpropane
C4 H9 Cl
327
321
321
328
(2R)-2-chlorobutane
C4 H9 Cl
336
336
pyrrolidine
C4 H9 N
301
298
298
301
2-methyl-2-nitropropane
C4 H9 NO2
370
362
362
371
371
N,N-dimethylacetamide
C4 H9 NO
367
344
344
362
366
C4 H9 F
320
313
313
320
320
1,2-dimethoxyethane
C4 H10 O2
390
382
382
389
390
butane-1,4-diol
C4 H10 O2
382
374
374
383
383
butane-1-thiol
C4 H10 S
368
361
361
367
368
butan-1-ol
C4 H10 O
360
354
354
360
360
2-methylpropan-1-ol
C4 H10 O
335
331
331
336
337
2-methylpropane-2-thiol
C4 H10 S
337
329
329
337
337
(3R)-butane-1,3-diol
C4 H10 O2
372
364
364
374
2-fluoro-2-methylpropane
326
320
368±1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
(3S)-butane-1,3-diol
C4 H10 O2
372
364
364
374
C4 H10
309
305
305
309
(2-hydroxyethoxy)ethan-2-ol
C4 H10 O3
429
418
418
430
ethylsulfanylethane
C4 H10 S
373
365
365
372
2-methylpropane
C4 H10
302
298
298
2-methoxypropane
C4 H10 O
341
337
337
341
2-ethoxyethanol
C4 H10 O2
388
381
381
388
1-methoxypropane
C4 H10 O
352
346
346
351
2-(2-hydroxyethylsulfanyl)ethanol
C4 H10 O2 S
453
439
439
453
diethyl sulfate
C4 H10 O4 S
485
476
476
484
(2S)-butane-2-thiol
C4 H10 S
352
345
345
351
ethyldisulfanylethane
C4 H10 S2
403
393
393
403
butane-2,3-diol
C4 H10 O2
361
353
353
361
(2R,3R)-butane-2,3-diol
C4 H10 O2
362
354
354
363
(2S,3S)-butane-2,3-diol
C4 H10 O2
362
354
354
363
365
(2R)-butan-2-ol
C4 H10 O
337
331
331
338
338
338
(2S)-butan-2-ol
C4 H10 O
337
332
332
338
butane-1,2-diol
C4 H10 O2
376
372
372
376
ethoxyethane
C4 H10 O
351
346
346
351
351
351±1
butane
309
373
276
352
352±1
403
403±1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
353
353
S0 corr (J/mol K)
2-methylpropan-2-ol
C4 H10 O
323
316
316
324
2-hydroperoxy-2-methylpropane
C4 H10 O2
353
345
345
354
1,1-dimethoxyethane
C4 H10 O2
375
370
370
375
2-methylpropane-1-thiol
C4 H10 S
349
349
2-methylsulfanylpropane
C4 H10 S
357
351
351
358
C4 H11 NO2
424
414
414
422
N-ethylethanamine
C4 H11 N
351
346
346
351
2-methylpropan-1-amine
C4 H11 N
338
332
332
338
butan-1-amine
C4 H11 N
352
347
347
352
(2S)-butan-2-amine
C4 H11 N
339
332
332
339
2-methylpropan-2-amine
C4 H11 N
324
317
317
325
2-aminobutan-1-ol
C4 H11 NO
373
366
366
373
2-(dimethylamino)ethanol
C4 H11 NO
376
370
370
376
tetramethylsilane
C4 H12 Si
376
371
371
378
C4 H12 N2 O
428
417
417
428
C4 H13 N3
430
419
419
430
C5 Cl6
456
442
442
456
furan-2-carbaldehyde
C5 H4 O2
325
321
321
325
3-methylfuran-2,5-dione
C5 H4 O3
346
339
339
346
2-(2-hydroxyethylamino)ethanol
277
2-(2-aminoethylamino)ethanol
N-(2-aminoethyl)ethane-1,2-diamine
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
357
358
358
353
353±1
345
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
pyridine
278
C5 H5 N
281
278
278
281
281
281
cyclopenta-1,3-diene
C5 H6
279
276
276
279
279
279
1-penten-3-yne
C5 H6
332
329
329
332
2-methylbut-1-en-3-yne
C5 H6
299
294
294
300
2-methylfuran
C5 H6 O
307
302
302
308
307
307
2-methylthiophene
C5 H6 S
322
315
315
321
321
321
3-methylfuran
C5 H6 O
308
302
302
307
307
307
3-methylthiophene
C5 H6 S
320
314
314
320
320
320
(Z)-pent-3-en-1-yne
C5 H6
301
295
295
301
301
301
furan-2-ylmethanol
C5 H6 O2
327
320
320
326
327
327
(E)-pent-3-en-1-yne
C5 H6
302
296
296
302
302
302
1-penten-4-yne
C5 H6
317
312
312
318
1-methylpyrrole
C5 H7 N
297
293
293
297
297
297
C5 H7 NO2
422
409
409
422
421
421±1
pent-1-yne
C5 H8
329
323
323
329
2-methylbuta-1,3-diene
C5 H8
319
315
315
319
319
319
C5 H8 O
313
309
309
314
313
C5 H8
290
287
287
291
291
C5 H8 O2
393
384
384
392
ethyl 2-cyanoacetate
cyclopentanone
cyclopentene
ethyl prop-2-enoate
291
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
methyl 2-methylprop-2-enoate
C5 H8 O2
385
375
375
384
384
(3E)-penta-1,3-diene
C5 H8
324
321
321
324
324
324
(3Z)-penta-1,3-diene
C5 H8
326
323
323
326
326
326
penta-1,4-diene
C5 H8
308
304
304
308
308
308±1
C5 H8 O2
395
390
390
392
395
spiropentane
C5 H8
293
288
288
293
3-methyl-1,2-butadiene
C5 H8
322
316
316
321
321
2,3-pentadiene
C5 H8
326
320
320
325
325
1,2-pentadiene
C5 H8
330
325
325
330
330
3-methyl-1-butyne
C5 H8
318
311
311
318
318
penta-1,3-diene
C5 H8
324
321
321
324
324
3-methylbut-3-en-2-one
C5 H8 O
352
345
345
2,2-dimethylpropanenitrile
C5 H9 N
339
331
331
339
2-aminopentanedioic acid
C5 H9 NO4
467
457
457
468
C5 H9 N
365
359
359
365
1-methyl-2-pyrrolidinone
C5 H9 NO
341
337
337
341
1-methyl-2-pyrrolidinethione
C5 H9 NS
355
352
352
354
(1E)-1-fluoro-1-pentene
C5 H9 F
352
346
346
(1Z)-1-fluoro-1-pentene
C5 H9 F
350
344
344
pentane-2,4-dione
279
pentanenitrile
352
352
352
352
352±1
350
350
350±1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
1,1-dimethylcyclopropane
C5 H10
310
305
305
310
310
pent-1-ene
C5 H10
342
337
337
342
342
C5 H10 O
385
381
381
385
397
C5 H10
333
328
328
334
333
3-methylbutanoic acid
C5 H10 O2
389
380
380
389
pentan-3-one
C5 H10 O
360
377
377
387
butyl formate
C5 H10 O2
415
405
405
415
cyclopentane
C5 H10
285
315
315
285
ethyl (2S)-2-hydroxypropanoate
C5 H10 O3
430
419
419
432
ethyl propanoate
C5 H10 O2
413
399
399
413
2-methylpropyl formate
C5 H10 O2
405
401
401
404
tert-butyl formate
C5 H10 O2
378
370
370
378
pentanoic acid
C5 H10 O2
407
397
397
407
propyl acetate
C5 H10 O2
396
387
387
396
[(2S)-oxolan-2-yl]methanol
C5 H10 O2
357
351
351
356
methyl butanoate
C5 H10 O2
414
400
400
414
(Z)-pent-2-ene
C5 H10
342
338
338
341
(E)-pent-2-ene
C5 H10
339
334
334
338
cyclopentanol
C5 H10 O
338
327
327
333
pentan-2-one
3-methylbut-1-ene
387
333
280
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
323
323
S0 corr (J/mol K)
281
3-methylbutan-2-one
C5 H10 O
366
358
358
368
thiane
C5 H10 S
323
318
318
323
diethyl carbonate
C5 H10 O3
440
426
426
440
(1R,2S)-1,2-dimethylcyclopropane
C5 H10
315
310
310
315
315
(1R,2R)-1,2-dimethylcyclopropane
C5 H10
314
309
309
314
314
ethylcyclopropane
C5 H10
322
318
318
322
322
1-methylcyclobutane
C5 H10
306
301
301
306
2-methylbut-1-ene
C5 H10
337
333
333
337
2-methylbut-2-ene
C5 H10
332
328
328
331
C5 H10 O2 S
372
365
365
375
2-methylbutanal
C5 H10 O
376
369
369
376
2-methylthiolane
C5 H10 S
329
329
335
1-bromopentane
C5 H11 Br
408
401
401
407
1-chloro-3-methylbutane
C5 H11 Cl
382
375
375
382
1-chloropentane
C5 H11 Cl
397
389
389
396
1-methylpyrrolidine
C5 H11 N
328
324
324
329
piperidine
C5 H11 N
310
305
305
310
1-fluoro-2-methylbutane
C5 H11 F
372
365
365
371
1-bromo-3-methylbutane
C5 H11 Br
395
388
388
395
3-methylthiolane 1,1-dioxide
332
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
355
355±1
S0 corr (J/mol K)
282
(2S)-1-bromo-2-methylbutane
C5 H11 Br
395
388
388
395
(2R)-1-bromo-2-methylbutane
C5 H11 Br
395
388
388
395
1-bromo-2,2-dimethylpropane
C5 H11 Br
376
367
368
376
2-bromo-3-methylbutane
C5 H11 Br
380
372
372
380
3-bromopentane
C5 H11 Br
392
385
386
392
2-bromopentane
C5 H11 Br
391
381
382
391
2-fluoro-2-methylbutane
C5 H11 F
358
350
350
359
1-fluoropentane
C5 H11 F
386
379
379
385
N-tert-butylformamide
C5 H11 NO
369
387
387
369
pentane-1,5-diol
C5 H12 O2
425
418
418
426
pentan-1-ol
C5 H12 O
393
386
386
393
2-methylbutan-1-ol
C5 H12 O
377
371
371
378
2-methylbutan-2-ol
C5 H12 O
361
354
354
363
pentan-3-ol
C5 H12 O
377
369
369
377
2-(2-methoxyethoxy)ethanol
C5 H12 O3
470
457
457
469
2-methylbutane
C5 H12
341
336
336
342
pentane
C5 H12
355
349
349
355
C5 H12 O
392
385
385
392
C5 H12
326
319
319
327
1-ethoxypropane
neopentane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
394
394±1
S0 corr (J/mol K)
283
1-methoxybutane
C5 H12 O
392
385
385
391
2-methoxy-2-methylpropane
C5 H12 O
367
364
364
367
3-methylbutane-1-thiol
C5 H12 S
395
387
387
394
3-methylbutan-1-ol
C5 H12 O
379
371
371
379
(2R)-pentan-2-ol
C5 H12 O
378
371
371
378
(2S)-pentan-2-ol
C5 H12 O
376
370
370
377
ethoxymethoxyethane
C5 H12 O2
427
419
419
426
2,2-dimethylpropan-1-ol
C5 H12 O
361
353
353
362
2-propoxyethanol
C5 H12 O2
431
421
421
431
1-methylsulfanylbutane
C5 H12 S
412
404
404
412
2-methoxybutane
C5 H12 O
374
374
379
3-methylbutan-2-ol
C5 H12 O
365
357
357
366
2,2-dimethylpropane-1,3-diol
C5 H12 O2
390
382
382
391
pentane-2,4-diol
C5 H12 O2
398
389
389
400
pentane-2-thiol
C5 H12 S
386
386
N-ethylpropan-1-amine
C5 H13 N
379
379
386
N-ethyl-N-methylethanamine
C5 H13 N
375
375
381
C5 H13 NO2
451
451
467
386
386
393
2-[2-hydroxyethyl(methyl)amino]ethanol
pentan-1-amine
C5 H13 N
386
393
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
pentane-1,5-diamine
284
C5 H14 N2
431
422
422
431
1,2,3,4,5,6-hexafluorobenzene
C6 F6
403
391
391
403
1,2,3,4,5,6-hexachlorobenzene
C6 Cl6
460
446
1,2,4-trichlorobenzene
C6 H3 Cl3
378
369
369
378
1,2,3-trichlorobenzene
C6 H3 Cl3
376
368
368
376
1,3,5-trichlorobenzene
C6 H3 Cl3
379
370
370
379
1,2-dibromobenzene
C6 H4 Br2
371
363
364
371
1,2-dichlorobenzene
C6 H4 Cl2
348
341
341
348
1,2-difluorobenzene
C6 H4 F2
326
320
320
326
1,3-dichlorobenzene
C6 H4 Cl2
349
342
342
349
1,3-difluorobenzene
C6 H4 F2
326
319
319
325
1,3-dibromobenzene
C6 H4 Br2
373
365
366
372
1-chloro-2-nitrobenzene
C6 H4 ClNO2
366
358
358
365
1-chloro-3-nitrobenzene
C6 H4 ClNO2
388
379
379
386
1-chloro-4-nitrobenzene
C6 H4 ClNO2
388
379
379
386
1,4-dichlorobenzene
C6 H4 Cl2
349
342
342
349
1,4-difluorobenzene
C6 H4 F2
314
308
308
314
cyclohexa-2,5-diene-1,4-dione
C6 H4 O2
332
327
327
332
3-chlorophenol
C6 H5 ClO
343
336
336
342
378
325
332
332
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
319
319
S0 corr (J/mol K)
285
bromobenzene
C6 H5 Br
331
325
325
331
chlorobenzene
C6 H5 Cl
319
314
314
319
fluorobenzene
C6 H5 F
302
297
297
301
nitrobenzene
C6 H5 NO2
352
345
345
350
4-chlorophenol
C6 H5 ClO
343
337
337
342
2-chloroaniline
C6 H6 ClN
345
338
338
344
benzene-1,3-diol
C6 H6 O2
337
330
330
335
benzene
C6 H6
268
264
264
268
268
benzenethiol
C6 H6 S
340
328
328
335
334
phenol
C6 H6 O
312
308
308
312
4-nitroaniline
C6 H6 N2 O2
384
374
374
382
4-chloroaniline
C6 H6 ClN
344
337
337
343
benzene-1,2-diol
C6 H6 O2
338
333
333
336
336
benzene-1,4-diol
C6 H6 O2
338
333
333
336
337
2-methylpyridine
C6 H7 N
328
321
321
329
4-methylpyridine
C6 H7 N
335
304
304
335
aniline
C6 H7 N
316
311
311
316
3-methylpyridine
C6 H7 N
309
304
304
309
dimethyl (Z)-but-2-enedioate
C6 H8 O4
483
468
468
487
301
342
268
312
309
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
phenylhydrazine
286
C6 H8 N2
352
346
346
352
cyclohexa-1,4-diene
C6 H8
306
301
301
305
305
cyclohexa-1,3-diene
C6 H8
303
298
298
303
303
1-methylcyclopenta-1,3-diene
C6 H8
313
308
308
313
2,3-dimethylthiophene
C6 H8 S
348
338
338
347
347
benzene-1,4-diamine
C6 H8 N2
342
337
337
340
341
341
hex-1-yne
C6 H10
369
361
361
370
3,3-dimethylbut-1-yne
C6 H10
342
333
333
344
C6 H10 O
333
327
327
333
C6 H10
309
304
304
309
diethyl oxalate
C6 H10 O4
506
487
487
502
4-methylpent-3-en-2-one
C6 H10 O
393
388
388
389
ethyl 3-oxobutanoate
C6 H10 O3
471
461
461
468
2-acetyloxyethyl acetate
C6 H10 O4
488
473
473
484
hexa-1,5-diene
C6 H10
342
336
336
342
342
342±1
4-methylpenta-1,3-diene
C6 H10
357
352
352
356
356
(3E)-2-methylpenta-1,3-diene
C6 H10
353
347
347
352
352
1-methylcyclopentene
C6 H10
322
317
317
322
3-methylcyclopentene
C6 H10
319
314
314
319
cyclohexanone
cyclohexene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
319
W1U
S0 corr (J/mol K)
287
4-methylcyclopentene
C6 H10
318
313
313
319
1,2-hexadiene
C6 H10
369
362
362
369
(3Z)-1,3-hexadiene
C6 H10
362
362
(3E)-1,3-hexadiene
C6 H10
365
360
360
365
(4Z)-hexa-1,4-diene
C6 H10
375
370
370
373
(4E)-hexa-1,4-diene
C6 H10
367
362
362
367
2,3-hexadiene
C6 H10
366
359
359
365
(2E,4E)-hexa-2,4-diene
C6 H10
358
353
353
357
358
(2Z,4E)-hexa-2,4-diene
C6 H10
339
335
335
339
339
339
(2Z,4Z)-hexa-2,4-diene
C6 H10
339
335
335
339
3-methylpenta-1,2-diene
C6 H10
363
356
356
363
4-methyl-1,2-pentadiene
C6 H10
359
351
351
358
358
358
(3Z)-3-methylpenta-1,3-diene
C6 H10
361
355
355
360
(3Z)-2-methylpenta-1,3-diene
C6 H10
355
352
352
353
(3E)-3-methylpenta-1,3-diene
C6 H10
361
355
355
360
2-methylpenta-1,4-diene
C6 H10
369
364
364
369
3-methylpenta-1,4-diene
C6 H10
363
356
356
363
2-methyl-2,3-pentadiene
C6 H10
357
350
350
356
3-methylidenepent-1-ene
C6 H10
357
357
362
365
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
S0 corr (J/mol K)
288
2,3-dimethylbuta-1,3-diene
C6 H10
352
347
347
351
hex-2-yne
C6 H10
356
348
348
356
355
355
hex-3-yne
C6 H10
379
334
334
342
341
341
3-methyl-1-pentyne
C6 H10
357
349
349
358
357
4-methyl-1-pentyne
C6 H10
355
347
347
356
4-methylpent-2-yne
C6 H10
372
366
366
372
(2R)-2-hydroxypropyl acrylate
C6 H10 O3
458
450
450
458
(E)-2-methylpent-2-enal
C6 H10 O
393
387
387
393
propyl prop-2-enoate
C6 H10 O2
435
428
428
435
4-methylpentanenitrile
C6 H11 N
392
385
385
392
azepan-2-one
C6 H11 NO
354
349
349
355
hexanenitrile
C6 H11 N
405
398
398
405
N-prop-2-enylprop-2-en-1-amine
C6 H11 N
408
400
400
407
hexan-2-one
C6 H12 O
426
420
420
426
1-ethenoxybutane
C6 H12 O
415
408
408
415
C6 H12
297
293
293
298
4-hydroxy-4-methylpentan-2-one
C6 H12 O2
420
412
412
421
ethyl butanoate
C6 H12 O2
454
438
438
454
hexanoic acid
C6 H12 O2
447
436
436
448
cyclohexane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
2-methylpropyl acetate
C6 H12 O2
436
427
427
435
tert-butyl acetate
C6 H12 O2
399
390
390
399
pentyl formate
C6 H12 O2
455
444
444
455
[(2S)-butan-2-yl] acetate
C6 H12 O2
440
425
425
439
cyclohexanol
C6 H12 O
336
330
330
337
C6 H12
371
365
365
371
3,3-dimethylbutan-2-one
C6 H12 O
387
377
377
388
butyl acetate
C6 H12 O2
436
425
425
436
4-methylpentan-2-one
C6 H12 O
401
401
405
2-ethoxyethyl acetate
C6 H12 O3
488
478
478
487
(E)-hex-2-ene
C6 H12
379
372
372
378
methylcyclopentane
C6 H12
339
332
332
341
1-ethyl-1-methylcyclopropane
C6 H12
349
342
342
349
(1S,2R)-1-ethyl-2-methylcyclopropane
C6 H12
353
346
346
353
(1R,2S)-1-ethyl-2-methylcyclopropane
C6 H12
354
347
347
354
1-cyclopropylpropane
C6 H12
362
356
356
362
isopropylcyclopropane
C6 H12
349
343
343
350
(1R,2S)-1,2-dimethylcyclobutane
C6 H12
333
326
326
333
(1R,2R)-1,2-dimethylcyclobutane
C6 H12
335
329
329
335
hex-1-ene
W1BD
W1U
289
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
290
cis-1,3-dimethylcyclobutane
C6 H12
335
329
329
335
trans-13-dimethylcyclobutane
C6 H12
335
328
328
335
ethylcyclobutane
C6 H12
346
339
339
345
(Z)-hex-2-ene
C6 H12
380
374
374
379
(Z)-hex-3-ene
C6 H12
379
374
374
378
(E)-hex-3-ene
C6 H12
376
370
370
375
2-methylpent-1-en
C6 H12
374
368
368
374
3-methylpent-1-ene
C6 H12
370
363
363
369
4-methylpent-1-ene
C6 H12
372
365
365
371
(Z)-4-methylpent-2-ene
C6 H12
370
364
364
370
(E)-4-methylpent-2-ene
C6 H12
367
360
360
367
2-methylpent-2-en
C6 H12
373
367
367
371
(Z)-3-methylpent-2-ene
C6 H12
373
365
365
372
(E)-3-methylpent-2-ene
C6 H12
375
370
370
374
2,3-dimethylbut-1-ene
C6 H12
364
358
358
364
2,3-dimethylbut-2-ene
C6 H12
381
365
365
373
3,3-dimethylbut-1-ene
C6 H12
354
347
347
355
2-ethylbut-1-ene
C6 H12
373
366
366
373
437
437
445
propyl propanoate
C6 H12 O2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
291
cyclohexanamine
C6 H13 N
338
331
331
338
1-bromohexane
C6 H13 Br
448
440
440
448
3-fluorohexane
C6 H13 F
412
404
404
411
1-fluorohexane
C6 H13 F
426
417
417
425
4-ethylmorpholine
C6 H13 NO
373
365
365
373
(4S)-2-methylpentane-2,4-diol
C6 H14 O2
419
409
409
420
3-methylpentan-1-ol
C6 H14 O
420
412
412
421
1-ethoxybutane
C6 H14 O
433
424
424
432
2-(2-ethoxyethoxy)ethanol
C6 H14 O3
510
496
496
510
1-methoxy-2-(2-methoxyethoxy)ethane
C6 H14 O3
510
497
497
509
2-propan-2-yloxypropane
C6 H14 O
400
391
391
401
2-butoxyethanol
C6 H14 O2
470
459
459
469
C6 H14
395
388
388
395
C6 H14 N2 O2
513
503
503
513
1-propoxypropane
C6 H14 O
433
424
424
433
hexan-1-ol
C6 H14 O
432
423
423
432
2-ethoxy-2-methylpropane
C6 H14 O
414
375
375
411
2-methoxy-2-methyl-butane
C6 H14 O
401
392
392
401
2-propan-2-ylsulfanylpropane
C6 H14 S
427
418
418
429
hexane
(2S)-2,6-diaminohexanoic acid
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
C6 H14 O4
546
531
531
543
hexane-1-thiol
C6 H14 S
449
439
439
448
hexane-2-thiol
C6 H14 S
434
424
424
433
3-methylpentane
C6 H14
380
372
372
380
2-methylpentane
C6 H14
383
375
375
383
2,2-dimethylbutane
C6 H14
365
357
357
366
2,3-dimethylbutane
C6 H14
369
363
363
369
411
411
292
2-ethylbutan-1-ol
C6 H14 O
hexan-3-ol
C6 H14 O
417
408
408
417
1-methoxypentane
C6 H14 O
432
424
424
432
1-methylsulfanylpentane
C6 H14 S
453
442
442
452
2-methylpentane-1,3-diol
C6 H14 O2
436
427
427
437
1-propylsulfanylpropane
C6 H14 S
455
443
443
454
N-propan-2-ylpropan-2-amine
C6 H15 N
397
388
388
398
N-propylpropan-1-amine
C6 H15 N
433
424
424
2,2’,2”-nitrilotriethanol
C6 H15 NO3
512
512
N,N-diethylethanamine
C6 H15 N
408
408
N,N-dimethylbutan-1-amine
C6 H15 N
411
411
benzonitrile
C7 H5 N
317
317
323
323
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
S0 corr (J/mol K)
trichloromethylbenzene
C7 H5 Cl3
420
407
407
420
trifluoromethylbenzene
C7 H5 F3
390
384
384
386
benzoyl chloride
C7 H5 ClO
374
366
366
373
2,4-dichloro-1-methylbenzene
C7 H6 Cl2
381
371
371
380
1,2-dichloro-4-methylbenzene
C7 H6 Cl2
398
386
386
401
C7 H6 O
341
336
336
341
dichloromethylbenzene
C7 H6 Cl2
393
384
384
393
2-hydroxybenzaldehyde
C7 H6 O2
353
348
348
352
1-chloro-2-methyl-benzene
C7 H7 Cl
350
343
343
350
1-chloro-4-methylbenzene
C7 H7 Cl
341
334
334
367
1-fluoro-2-methyl-benzene
C7 H7 F
344
336
336
343
1-chloro-3-methylbenzene
C7 H7 Cl
365
334
334
365
1-fluoro-3-methylbenzene
C7 H7 F
364
353
353
329
1-fluoro-4-methylbenzene
C7 H7 F
356
323
323
356
chloromethylbenzene
C7 H7 Cl
365
360
360
366
1-bromo-4-methyl-benzene
C7 H7 Br
353
345
346
352
1-methyl-4-nitrobenzene
C7 H7 NO2
379
371
371
377
1-methyl-3-nitrobenzene
C7 H7 NO2
409
397
397
408
1-methyl-2-nitrobenzene
C7 H7 NO2
387
377
377
390
benzaldehyde
341
W1U
293
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
benzamide
C7 H7 NO
363
359
359
365
2-methylphenol
C7 H8 O
346
339
339
344
3-methylphenol
C7 H8 O
366
351
351
359
4-methylphenol
C7 H8 O
363
350
350
369
methoxybenzene
C7 H8 O
351
345
345
350
C7 H8
310
305
305
337
2-methoxyphenol
C7 H8 O2
380
372
372
379
phenylmethanol
C7 H8 O
341
333
333
362
cyclohepta-1,3,5-triene
C7 H8
315
311
311
315
methylsulfanylbenzene
C7 H8 S
373
370
370
373
phenylmethanethiol
C7 H8 S
373
366
366
373
2-methylaniline
C7 H9 N
346
339
339
345
3-methylaniline
C7 H9 N
360
359
359
361
4-methylaniline
C7 H9 N
365
368
332
364
N-methylaniline
C7 H9 N
356
349
349
356
2,4-dimethylpyridine
C7 H9 N
330
324
324
330
2,6-dimethylpyridine
C7 H9 N
370
359
359
330
3,4-dimethylpyridine
C7 H9 N
329
323
323
329
phenylmethanamine
C7 H9 N
359
352
352
359
toluene
W1BD
W1U
294
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
3-ethylpyridine
C7 H9 N
363
356
356
363
bicyclo[2.2.1]hept-2-ene
C7 H10
306
300
300
306
362
362
295
cyclohex-3-ene-1-carbaldehyde
C7 H10 O
2,3,5-trimethylthiophene
C7 H10 S
370
359
359
369
hept-1-yne
C7 H12
410
400
400
410
diethyl propanedioate
C7 H12 O4
545
523
523
546
1-ethylcyclopent-1-ene
C7 H12
361
355
355
362
1,2-dimethylcyclopent-1-ene
C7 H12
355
349
349
355
1,3-dimethylcyclopent-1-ene
C7 H12
351
344
344
351
1,4-dimethylcyclopent-1-ene
C7 H12
350
343
343
350
1,5-dimethylcyclopent-1-ene
C7 H12
349
342
342
349
3,3-dimethylcyclopent-1-ene
C7 H12
344
336
336
345
(3R,4R)-3,4-dimethylcyclopent-1-ene
C7 H12
343
336
336
344
(3R,4S)-3,4-dimethylcyclopent-1-ene
C7 H12
349
340
340
349
(3R,5S)-3,5-dimethylcyclopent-1-ene
C7 H12
348
341
341
348
(3R,5R)-3,5-dimethylcyclopent-1-ene
C7 H12
349
341
341
349
hept-2-yne
C7 H12
396
387
387
396
hept-3-yne
C7 H12
381
372
372
381
3-methylhex-1-yne
C7 H12
396
386
386
396
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
296
4-methylhex-1-yne
C7 H12
396
387
387
396
5-methylhex-1-yne
C7 H12
396
386
386
396
4-methylhex-2-yne
C7 H12
412
405
405
413
5-methylhex-2-yne
C7 H12
413
404
404
410
3-ethylpent-1-yne
C7 H12
397
388
388
397
3,3-dimethylpent-1-yne
C7 H12
380
370
370
381
3,4-dimethylpent-1-yne
C7 H12
382
373
373
383
4,4-dimethylpent-1-yne
C7 H12
378
367
367
378
4,4-dimethylpent-2-yne
C7 H12
396
388
388
cycloheptene
C7 H12
335
328
328
335
2-methylhex-3-yne
C7 H12
402
397
397
403
bicyclo[2.2.1]heptane
C7 H12
314
309
309
314
454
453
461
2-methylpropyl prop-2-enoate
C7 H12 O2
ethenyl 2,2-dimethylpropanoate
C7 H12 O2
445
437
437
446
2,4-dimethylpentan-3-one
C7 H14 O
422
413
413
422
heptan-2-one
C7 H14 O
466
459
459
466
heptan-3-one
C7 H14 O
463
452
452
462
(1R,3S)-3-methylcyclohexan-1-ol
C7 H14 O
361
353
353
362
(1S,3R)-3-methylcyclohexan-1-ol
C7 H14 O
364
355
355
364
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
pentyl acetate
C7 H14 O2
476
464
464
476
hept-1-ene
C7 H14
411
404
404
411
cycloheptane
C7 H14
326
321
321
326
methyl hexanoate
C7 H14 O2
495
478
478
495
heptan-4-one
C7 H14 O
463
452
452
475
C7 H14
341
334
334
341
heptanoic acid
C7 H14 O2
487
474
474
486
3-methyl-1-butyl acetate
C7 H14 O2
486
467
467
484
ethylcyclopentane
C7 H14
371
362
362
371
1,1-dimethylcyclopentane
C7 H14
353
344
344
354
(1R,2S)-1,2-dimethylcyclopentane
C7 H14
355
347
347
356
(1R,2R)-1,2-dimethylcyclopentane
C7 H14
363
355
355
364
(1R,3S)-1,3-dimethylcyclopentane
C7 H14
362
355
355
362
(1R,3R)-1,3-dimethylcyclopentane
C7 H14
363
358
358
362
(2Z)-hept-2-ene
C7 H14
422
416
416
422
(2E)-hept-2-ene
C7 H14
419
412
412
419
(3Z)-hept-3-ene
C7 H14
423
415
415
423
(3E)-hept-3-ene
C7 H14
419
411
411
419
2-methylhex-1-ene
C7 H14
414
405
405
414
methylcyclohexane
W1BD
W1U
297
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
298
3-methylhex-1-ene
C7 H14
412
403
403
411
4-methylhex-1-ene
C7 H14
413
405
405
413
5-methylhex-1-ene
C7 H14
412
403
403
411
2-methylhex-2-ene
C7 H14
412
405
405
412
(2Z)-3-methylhex-2-ene
C7 H14
411
403
403
409
(2E)-3-methylhex-2-ene
C7 H14
411
404
404
411
(2Z)-4-methylhex-2-ene
C7 H14
410
403
403
410
(2E)-4-methylhex-2-ene
C7 H14
407
399
399
407
(2Z)-5-methylhex-2-ene
C7 H14
408
400
400
407
(2E)-5-methylhex-2-ene
C7 H14
405
397
397
405
(3Z)-2-methylhex-3-ene
C7 H14
410
403
403
410
(3E)-2-methylhex-3-ene
C7 H14
404
396
396
404
(3Z)-3-methylhex-3-ene
C7 H14
413
403
403
413
(3E)-3-methylhex-3-ene
C7 H14
415
408
408
414
2-ethylpent-1-ene
C7 H14
411
402
402
411
3-ethylpent-1-ene
C7 H14
414
405
405
414
2,3-dimethylpent-1-ene
C7 H14
402
393
393
402
2,4-dimethylpent-1-ene
C7 H14
400
391
391
400
3,3-dimethylpent-1-ene
C7 H14
392
383
383
392
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
299
3,4-dimethylpent-1-ene
C7 H14
399
391
391
400
3-ethylpent-2-ene
C7 H14
410
402
402
408
4,4-dimethylpent-1-ene
C7 H14
394
385
385
395
2,3-dimethylpent-2-ene
C7 H14
405
396
396
403
2,4-dimethylpent-2-ene
C7 H14
395
387
387
395
(2Z)-3,4-dimethylpent-2-ene
C7 H14
410
393
393
410
(2E)-4,4-dimethylpent-2-ene
C7 H14
388
365
365
388
2-methyl-3-methylidenepentane
C7 H14
400
389
389
399
2,3,3-trimethylbut-1-ene
C7 H14
389
376
376
390
(2E)-3,4-dimethylpent-2-ene
C7 H14
410
393
393
410
1-bromoheptane
C7 H15 Br
489
478
479
488
1-fluoroheptane
C7 H15 F
466
456
456
465
N-methylcyclohexylamine
C7 H15 N
379
371
371
379
(2R)-heptan-2-ol
C7 H16 O
458
448
448
458
(3R)-heptan-3-ol
C7 H16 O
457
447
447
457
C7 H16
436
427
427
435
heptan-1-ol
C7 H16 O
472
462
462
472
3-ethylpentan-3-ol
C7 H16 O
439
425
425
441
2,4-dimethylpentan-3-ol
C7 H16 O
430
417
417
431
heptane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
300
heptane-1-thiol
C7 H16 S
490
477
477
488
3-methylhexane
C7 H16
424
416
416
424
3,3-dimethylpentane
C7 H16
404
395
395
405
2-methylhexane
C7 H16
423
414
414
423
2,2-dimethylpentane
C7 H16
405
396
396
406
2,2,3-trimethylbutane
C7 H16
394
392
392
397
2,3-dimethylpentane
C7 H16
403
393
393
403
2,4-dimethylpentane
C7 H16
408
398
398
408
3-ethylpentane
C7 H16
418
410
410
418
(3S)-3-methylhexane
C7 H16
424
416
416
424
ethynylbenzene
C8 H6
333
325
325
334
indole
C8 H7 N
331
325
325
331
1-phenylethanone
C8 H8 O
374
367
367
373
phenyl acetate
C8 H8 O2
419
414
414
417
methyl benzoate
C8 H8 O2
406
396
396
406
methyl 2-hydroxybenzoate
C8 H8 O3
434
397
397
433
ethenylbenzene
C8 H8
356
345
345
354
cyclooctatetraene
C8 H8
336
327
327
336
378
378
385
3-methylbenzaldehyde
C8 H8 O
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
301
1-chloro-2,3-dimethylbenzene
C8 H9 Cl
375
366
366
377
4-chloro-1,2-dimethylbenzene
C8 H9 Cl
361
353
353
361
2,4-dimethylphenol
C8 H10 O
368
388
388
366
2,5-dimethylphenol
C8 H10 O
368
410
411
391
2,6-dimethylphenol
C8 H10 O
379
370
370
377
3,4-dimethylphenol
C8 H10 O
378
369
369
376
3,5-dimethylphenol
C8 H10 O
355
380
380
354
ethylbenzene
C8 H10
369
365
365
367
1,2-dimethylbenzene
C8 H10
341
333
333
341
1,3-dimethylbenzene
C8 H10
332
375
375
361
1,4-dimethylbenzene
C8 H10
389
374
374
389
1-phenylethanol
C8 H10 O
385
377
377
385
2-ethylphenol
C8 H10 O
383
375
375
380
ethoxybenzene
C8 H10 O
391
384
384
391
2-phenylethanol
C8 H10 O
400
390
390
400
4-ethylphenol
C8 H10 O
381
381
388
2,3-dimethylphenol
C8 H10 O
374
374
394
2,4-dimethylaniline
C8 H11 N
368
383
383
393
N,N-dimethylaniline
C8 H11 N
388
381
381
390
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
302
N-ethylaniline
C8 H11 N
396
387
387
396
2,4,6-trimethylpyridine
C8 H11 N
391
379
379
391
2-ethylaniline
C8 H11 N
382
373
381
(1Z,5Z)-cycloocta-1,5-diene
C8 H12
351
344
344
351
4-ethenylcyclohex-1-ene
C8 H12
367
359
359
367
oct-1-yne
C8 H14
445
432
432
447
oct-3-yne
C8 H14
455
448
448
456
oct-4-yne
C8 H14
460
454
454
422
3-ethyl-3-methylpent-1-yne
C8 H14
417
405
405
418
cyclooctene
C8 H14
355
348
348
355
octan-2-one
C8 H16 O
506
497
497
506
octanoic acid
C8 H16 O2
528
514
514
528
4-methylpentan-2-yl acetate
C8 H16 O2
521
502
502
520
C8 H16
376
371
371
378
2-methylpropyl 2-methylpropanoate
C8 H16 O2
497
486
486
497
2-(2-ethoxyethoxy)ethyl acetate
C8 H16 O4
608
propylcyclopentane
C8 H16
411
401
401
412
1-ethyl-1-methylcyclopentane
C8 H16
391
382
382
393
(1S,2R)-1-ethyl-2-methylcyclopentane
C8 H16
393
384
384
393
cyclooctane
606
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
303
(1R,2R)-1-ethyl-2-methylcyclopentane
C8 H16
391
382
382
391
(1S,3R)-1-ethyl-3-methylcyclopentane
C8 H16
400
391
391
400
(1S,3S)-1-ethyl-3-methylcyclopentane
C8 H16
400
392
392
400
1,1,2-trimethylcyclopentane
C8 H16
379
369
369
380
1,1,3-trimethylcyclopentane
C8 H16
383
372
372
386
(1R,3R)-1,2,3-trimethylcyclopentane
C8 H16
385
374
374
385
(1S,2R)-1,2,4-trimethylcyclopentane
C8 H16
383
373
373
383
1-ethyl-3-methylcyclopentane
C8 H16
400
393
393
400
ethylcyclohexane
C8 H16
380
372
372
380
1,1-dimethylcyclohexane
C8 H16
363
354
354
364
(1R,2S)-1,2-dimethylcyclohexane
C8 H16
366
358
358
366
(1S,2S)-1,2-dimethylcyclohexane
C8 H16
367
358
358
367
(1R,3S)-1,3-dimethylcyclohexane
C8 H16
369
361
361
370
(1S,3S)-1,3-dimethylcyclohexane
C8 H16
368
359
359
368
(1S,4S)-1,4-dimethylcyclohexane
C8 H16
368
360
360
369
(1R,4R)-1,4-dimethylcyclohexane
C8 H16
367
358
358
367
oct-1-ene
C8 H16
465
454
454
465
(2Z)-oct-2-ene
C8 H16
463
453
453
460
(2E)-oct-2-ene
C8 H16
460
449
449
458
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
304
(3Z)-oct-3-ene
C8 H16
461
452
452
460
(3E)-oct-3-ene
C8 H16
458
449
449
458
(4Z)-oct-4-ene
C8 H16
461
454
454
462
(4E)-oct-4-ene
C8 H16
458
450
450
458
2-methylhept-1-ene
C8 H16
457
447
447
457
3-methylhept-1-ene
C8 H16
453
444
444
454
(4R)-4-methylhept-1-ene
C8 H16
450
441
441
449
5-methylhept-1-ene
C8 H16
451
441
441
451
6-methylhept-1-ene
C8 H16
452
440
440
451
2-methylhept-2-ene
C8 H16
451
442
442
449
(2Z)-3-methylhept-2-ene
C8 H16
452
442
442
452
(2E)-3-methylhept-2-ene
C8 H16
456
448
448
455
(2Z)-4-methylhept-2-ene
C8 H16
448
439
439
447
(2E)-4-methylhept-2-ene
C8 H16
447
438
438
447
(2E)-5-methylhept-2-ene
C8 H16
445
435
435
445
(2Z)-6-methylhept-2-ene
C8 H16
450
442
442
450
(2E)-6-methylhept-2-ene
C8 H16
447
438
438
447
6-methylhept-3-ene
C8 H16
446
436
436
446
(3E)-2-methylhept-3-ene
C8 H16
444
434
434
444
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
305
(3Z)-2-methylhept-3-ene
C8 H16
447
434
434
445
(3Z)-3-methylhept-3-ene
C8 H16
454
442
442
453
(3E)-3-methylhept-3-ene
C8 H16
455
445
445
455
(3Z)-4-methylhept-3-ene
C8 H16
451
441
441
449
(3E)-4-methylhept-3-ene
C8 H16
452
443
443
450
(3Z)-5-methylhept-3-ene
C8 H16
450
442
442
450
(3E)-5-methylhept-3-ene
C8 H16
444
435
435
444
(3Z)-6-methylhept-3-ene
C8 H16
448
439
439
448
(3E)-6-methylhept-3-ene
C8 H16
446
436
436
446
3-methylideneheptane
C8 H16
453
443
443
452
3-ethylhex-1-ene
C8 H16
450
440
440
450
4-ethylhex-1-ene
C8 H16
450
440
440
450
2,3-dimethylhex-1-ene
C8 H16
439
428
428
439
2,4-dimethylhex-1-ene
C8 H16
441
430
430
441
2,5-dimethylhex-1-ene
C8 H16
438
429
429
437
3,3-dimethylhex-1-ene
C8 H16
430
419
419
430
3,4-dimethylhex-1-ene
C8 H16
440
430
430
439
3,5-dimethyl-1-hexene
C8 H16
435
424
424
435
4,4-dimethylhex-1-ene
C8 H16
433
424
424
434
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
306
4,5-dimethylhex-1-ene
C8 H16
438
428
428
437
(2Z)-3-ethylhex-2-ene
C8 H16
449
439
439
449
(2E)-3-ethylhex-2-ene
C8 H16
450
439
439
449
(2Z)-4-ethylhex-2-ene
C8 H16
446
437
437
445
(2E)-4-ethylhex-2-ene
C8 H16
445
435
435
445
2,3-dimethylhex-2-ene
C8 H16
444
434
434
442
2,4-dimethylhex-2-ene
C8 H16
433
424
424
432
2,5-dimethylhex-2-ene
C8 H16
438
429
429
437
(2Z)-3,4-dimethylhex-2-ene
C8 H16
437
429
429
438
(2E)-3,4-dimethylhex-2-ene
C8 H16
441
433
433
442
(2Z)-3,5-dimethylhex-2-ene
C8 H16
438
429
429
436
(2E)-3,5-dimethylhex-2-ene
C8 H16
439
429
429
439
(2E)-4,4-dimethylhex-2-ene
C8 H16
426
416
416
426
(2Z)-4,5-dimethylhex-2-ene
C8 H16
435
425
425
434
(2E)-4,5-dimethylhex-2-ene
C8 H16
422
422
432
(2Z)-5,5-dimethylhex-2-ene
C8 H16
430
419
419
430
3-ethyl-3-hexene
C8 H16
450
440
440
449
(3Z)-2,2-dimethylhex-3-ene
C8 H16
427
416
416
428
(3E)-2,2-dimethylhex-3-ene
C8 H16
428
417
417
428
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
307
(3Z)-2,3-dimethylhex-3-ene
C8 H16
442
435
435
442
(3E)-2,3-dimethylhex-3-ene
C8 H16
445
440
440
445
(3E)-2,4-dimethylhex-3-ene
C8 H16
443
435
435
443
(3Z)-2,5-dimethylhex-3-ene
C8 H16
432
420
420
433
(3E)-2,5-dimethylhex-3-ene
C8 H16
432
422
422
433
(3Z)-3,4-dimethylhex-3-ene
C8 H16
440
429
429
438
(3E)-3,4-dimethylhex-3-ene
C8 H16
439
426
426
438
4-methyleneheptane
C8 H16
456
445
445
461
2-methyl-3-methylenehexane
C8 H16
439
428
428
438
3-methyl-4-methylidenehexane
C8 H16
437
427
427
437
2-methyl-4-methylidenehexane
C8 H16
443
430
430
444
3-ethyl-2-methylpent-1-ene
C8 H16
441
433
433
440
3-ethyl-3-methylpent-1-ene
C8 H16
426
415
415
425
3-ethyl-4-methylpent-1-ene
C8 H16
439
428
428
439
2,3,3-trimethylpent-1-ene
C8 H16
421
411
411
422
2,3,4-trimethylpent-1-ene
C8 H16
422
410
410
421
2,4,4-trimethylpent-1-ene
C8 H16
419
408
408
419
3,3,4-trimethylpent-1-ene
C8 H16
418
406
406
418
3,4,4-trimethylpent-1-ene
C8 H16
422
412
412
423
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
308
3-ethyl-2-methylpent-2-ene
C8 H16
436
426
426
435
(2Z)-3-ethyl-4-methylpent-2-ene
C8 H16
437
425
425
435
(2E)-3-ethyl-4-methylpent-2-ene
C8 H16
434
424
424
433
2,3,4-trimethylpent-2-ene
C8 H16
443
418
418
444
2,4,4-trimethylpent-2-ene
C8 H16
417
407
407
417
(2E)-3,4,4-trimethylpent-2-ene
C8 H16
419
410
410
418
2,4-dimethyl-3-methylidenepentane
C8 H16
429
416
416
429
2-ethyl-3,3-dimethylbut-1-ene
C8 H16
417
406
406
417
(3Z)-2,4-dimethylhex-3-ene
C8 H16
441
429
429
441
1-chlorooctane
C8 H17 Cl
518
506
506
517
1-bromooctane
C8 H17 Br
529
517
517
528
1-fluorooctane
C8 H17 F
507
495
495
505
octan-1-ol
C8 H18 O
512
500
500
511
(2R)-2-ethylhexan-1-ol
C8 H18 O
497
487
487
496
(2R)-octan-2-ol
C8 H18 O
498
487
487
498
octane
C8 H18
476
466
466
475
3-methylheptane
C8 H18
465
455
455
465
2,2,4-trimethylpentane
C8 H18
429
418
418
429
C8 H18 O
514
502
502
513
1-butoxybutane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
2-methyl-2-[(2-methylpropan-2-
C8 H18 O
442
427
427
443
2-tert-butyldisulfanyl-2-methylpropane
C8 H18 S2
515
495
495
514
2-tert-butylsulfanyl-2-methylpropane
C8 H18 S
460
443
443
460
1-butylsulfanylbutane
C8 H18 S
536
521
521
534
1-ethoxy-2-(2-ethoxyethoxy)ethane
C8 H18 O3
587
573
573
585
1,2-bis(2-methoxyethoxy)ethane
C8 H18 O4
630
611
611
629
2-methylheptane
C8 H18
463
453
453
463
4-methylheptane
C8 H18
458
447
447
457
3-ethyl-3-methylpentane
C8 H18
435
422
422
435
3-ethylhexane
C8 H18
453
441
441
452
3-ethyl-2-methylpentane
C8 H18
444
434
434
444
2,2-dimethylhexane
C8 H18
443
427
427
446
2,3-dimethylhexane
C8 H18
445
433
433
447
2,4-dimethylhexane
C8 H18
447
437
437
447
2,5-dimethylhexane
C8 H18
447
438
438
446
3,3-dimethylhexane
C8 H18
441
432
432
443
3,4-dimethylhexane
C8 H18
442
431
431
442
2,2,3-trimethylpentane
C8 H18
423
410
410
422
yl)oxy]propane
W1BD
W1U
309
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
2,3,3-trimethylpentane
C8 H18
432
443
443
435
2,3,4-trimethylpentane
C8 H18
428
415
415
428
2,2,3,3-tetramethylbutane
C8 H18
391
391
502
502
N-butylbutan-1-amine
tetraethoxysilane
C8 H19 N
514
C8 H20 O4 Si
513
686
isoquinoline
C9 H7 N
342
335
335
342
quinoline
C9 H7 N
341
334
334
341
C9 H7 NO
360
352
352
359
C9 H8
333
326
326
333
2-methyl-1-benzofuran
C9 H8 O
360
351
351
prop-1-en-2-ylbenzene
C9 H10
378
372
372
377
C9 H10 O2
445
434
434
445
2,3-dihydro-1H-indene
C9 H10
343
336
336
343
(1Z)-prop-1-en-1-ylbenzene
C9 H10
380
373
373
380
prop-2-en-1-ylbenzene
C9 H10
396
387
387
394
1-ethenyl-3-methylbenzene
C9 H10
402
393
393
400
1-ethenyl-2-methylbenzene
C9 H10
379
370
370
379
(1E)-prop-1-en-1-ylbenzene
C9 H10
395
376
376
391
[(E)-prop-1-enyl]benzene
C9 H10
395
quinolin-8-ol
310
1H-indene
ethyl benzoate
391
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
(2S)-2-amino-3-phenylpropanoic acid
311
C9 H11 NO2
463
454
454
464
(1-methylethyl)benzene
C9 H12
390
380
380
389
1,3,5-trimethylbenzene
C9 H12
353
345
345
353
2-propan-2-ylphenol
C9 H12 O
407
398
398
405
3-phenylpropan-1-ol
C9 H12 O
441
431
431
442
1,2,4-trimethylbenzene
C9 H12
403
389
389
401
1-ethyl-2-methylbenzene
C9 H12
391
380
380
390
1-ethyl-3-methylbenzene
C9 H12
411
410
410
413
1-ethyl-4-methylbenzene
C9 H12
410
407
407
411
1,2,3-trimethylbenzene
C9 H12
389
381
381
387
propylbenzene
C9 H12
400
391
391
400
1-phenylpropan-1-ol
C9 H12 O
422
1,3-diacetyloxypropan-2-yl acetate
C9 H14 O6
660
non-1-yne
C9 H16
490
478
478
490
non-2-yne
C9 H16
507
493
493
503
non-3-yne
C9 H16
494
484
484
489
non-4-yne
C9 H16
504
493
493
492
7-methyloct-3-yne
C9 H16
480
469
469
479
2,6-dimethylhept-3-yne
C9 H16
465
461
461
466
421
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
5,5-dimethylhept-3-yne
312
C9 H16
432
458
458
nonanoic acid
C9 H18 O2
568
553
553
568
2,6-dimethylheptan-4-one
C9 H18 O
502
490
490
503
nonan-5-one
C9 H18 O
543
529
529
542
methyl octanoate
C9 H18 O2
576
555
555
575
butylcyclopentane
C9 H18
449
435
435
452
(2-methylpropyl)cyclopentane
C9 H18
440
426
426
441
butan-2-ylcyclopentane
C9 H18
433
420
420
433
(2-methyl-2-propanyl)cyclopentane
C9 H18
422
410
410
424
(1S,2R)-1-methyl-2-propylcyclopentane
C9 H18
431
420
420
432
(1S,2S)-1-methyl-2-propylcyclopentane
C9 H18
441
429
429
443
(1S,3R)-1-methyl-3-propylcyclopentane
C9 H18
441
431
431
441
(1S,3S)-1-methyl-3-propylcyclopentane
C9 H18
435
433
433
441
(1R,2R)-1-methyl-2-(propan-2-
C9 H18
421
409
409
419
C9 H18
416
405
405
416
C9 H18
427
417
417
427
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2yl)cyclopentane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
(1R,3R)-1-methyl-3-(propan-2-
C9 H18
421
413
413
421
(1R,2S)-1,2-diethylcyclopentane
C9 H18
428
416
416
428
(1S,2S)-1,2-diethylcyclopentane
C9 H18
429
418
418
429
(1R,3S)-1,3-diethylcyclopentane
C9 H18
440
428
428
440
(1S,3S)-1,3-diethylcyclopentane
C9 H18
440
427
427
439
1-bromononane
C9 H19 Br
570
556
556
568
1-fluorononane
C9 H19 F
547
534
534
546
nonane
C9 H20
516
505
505
516
2-methyloctane
C9 H20
504
492
492
503
nonan-1-ol
C9 H20 O
553
N,N-dipropylpropan-1-amine
C9 H21 N
523
523
1-bromonaphthalene
C10 H7 Br
384
374
375
384
1-chloronaphthalene
C10 H7 Cl
373
364
364
372
2-chloronaphthalene
C10 H7 Cl
374
365
365
373
azulene
C10 H8
349
343
343
348
naphthalene
C10 H8
332
324
324
332
1-methylisoquinoline
C10 H9 N
363
354
354
363
2-methylquinoline
C10 H9 N
379
369
369
378
yl)cyclopentane
W1BD
W1U
313
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
1,4-bis(ethenyl)benzene
C10 H10
418
416
1-methyl-1H-indene
C10 H10
363
363
2-methyl-1H-indene
C10 H10
367
366
1,2,3,4-tetrahydronaphthalene
C10 H12
364
1-methoxy-4-[(E)-prop-1-enyl]benzene
C10 H12 O
355
355
447
447
364
314
1,2,3,4-tetramethylbenzene
C10 H14
402
388
388
427
tert-butylbenzene
C10 H14
406
395
395
406
1,2,4,5-tetramethylbenzene
C10 H14
372
363
363
372
2-tert-butylphenol
C10 H14 O
422
412
422
2-methyl-5-propan-2-ylphenol
C10 H14 O
448
434
445
1-methyl-4-propan-2-ylbenzene
C10 H14
411
425
425
411
butylbenzene
C10 H14
444
434
434
444
N,N-diethylaniline
C10 H15 N
459
448
448
459
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C10 H16 O
409
396
396
410
trans-decahydronaphthalene
C10 H18
379
370
370
380
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
C10 H18
377
367
367
377
1,10-dichlorodecane
C10 H20 Cl2
638
622
637
[(2S)-2-ethylhexyl] acetate
C10 H20 O2
600
579
579
599
1-bromodecane
C10 H21 Br
610
595
595
609
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
315
1-fluorodecane
C10 H21 F
587
573
573
586
decane
C10 H22
557
543
543
556
3-methyl-1-(3-methylbutoxy)butane
C10 H22 O
569
554
554
569
1-pentoxypentane
C10 H22 O
595
580
580
594
decan-1-ol
C10 H22 O
593
578
578
593
decane-1-thiol
C10 H22 S
611
594
594
608
2-methylnonane
C10 H22
544
531
531
543
1-methylnaphthalene
C11 H10
364
356
356
364
2-methylnaphthalene
C11 H10
365
356
356
365
1-methyl-1,2,3,4-tetrahydronaphthalene
C11 H14
393
undecanenitrile
C11 H21 N
607
592
592
606
methyl decanoate
C11 H22 O2
656
633
655
1-fluoroundecane
C11 H23 F
628
612
612
626
undecane
C11 H24
597
582
582
596
2-methyldecane
C11 H24
584
569
569
584
1,2-dihydroacenaphthylene
C12 H10
376
367
367
375
C12 H10 O
416
406
406
441
1,1’-biphenyl
C12 H10
394
385
385
393
2-ethylnaphthalene
C12 H12
417
405
405
417
phenoxybenzene
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
316
1-ethylnaphthalene
C12 H12
411
399
399
410
cyclohexylbenzene
C12 H16
422
410
410
421
1,2,3,4,5,6-hexamethylbenzene
C12 H18
488
458
458
dodecanenitrile
C12 H23 N
648
631
631
1-bromododecane
C12 H25 Br
690
673
1-fluorododecane
C12 H25 F
668
650
650
666
dodecane
C12 H26
638
621
621
637
dodecan-1-ol
C12 H26 O
674
656
656
673
dodecane-1-thiol
C12 H26 S
690
672
N,N-dibutylbutan-1-amine
C12 H27 N
acridine
C13 H9 N
396
385
385
395
9H-fluorene
C13 H10
388
377
377
387
di(phenyl)methanone
C13 H10 O
451
440
440
451
phenylmethylbenzene
C13 H12
456
441
441
454
C13 H26 O2
737
tridecane
C13 H28
678
660
anthracene
C14 H10
398
387
387
398
phenanthrene
C14 H10
399
388
388
399
C14 H12 O2
542
526
methyl dodecanoate
phenylmethyl benzoate
646
689
688
640
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
S0 corr (J/mol K)
benzyloxymethylbenzene
C14 H14 O
528
520
520
530
1-fluorotetradecane
C14 H29 F
749
728
728
747
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1-
C15 H30
587
pentadecane
C15 H32
759
738
738
757
pyrene
C16 H10
408
395
395
408
fluoranthene
C16 H10
415
402
402
414
1-phenylnaphthalene
C16 H12
419
1-bromohexadecane
C16 H33 Br
852
hexadecane
C16 H34
800
tetracene
C18 H12
453
methyl-cyclohexane
317
798
438
W1BD
W1U
Table S7: Statistics of a linear fit of calculated to the experimental Heat capacity at constant
volume (CV ) values according to y = ax. Uncertainties in the calculation results are used as
weights in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimental values,
average relative deviation in % and the coefficient of determiniation R2 are given.
Source
CBS-QB3
G2
G3
G4
W1BD
W1U
Nqm
2123
2039
2042
2009
775
672
Nexp
1412
1424
1425
1401
480
403
a
RMSD
0.96
8.4
0.89
14.9
0.89
14.9
0.96
8.2
0.97
6.0
0.96
5.9
318
% Dev.
5
11
11
5
5
5
R2
98.1%
97.9%
98.0%
98.1%
95.7%
95.2%
Heat capacity at constant volume in the gas phase
319
Table S8: Heat capacity at constant volume (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding
a relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
problem cases are also marked in italic red.
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
(E)-difluorodiazene
N2 F2
44.7
41.1
41.1
44.1
44.7
44.7
(Z)-difluorodiazene
N2 F2
43.3
39.0
39.0
42.5
43.2
43.2
FO
21.9
21.7
21.7
21.8
21.9
21.9
aluminium bromide oxide
AlBrO
40.4
39.6
39.7
40.3
aluminium tribromide
AlBr3
67.3
66.1
66.5
67.2
aluminium chloride oxide
AlClO
39.3
38.5
38.5
39.2
42.9
42.9
trichloroalumane
AlCl3
63.4
62.5
62.5
63.3
63.4
63.4
aluminium fluoride oxide
AlFO
36.8
35.7
35.7
36.4
36.6
36.6
trifluoroalumane
AlF3
54.2±1.1
54.0
52.2
52.2
53.6
54.0
54.0
trichloroarsane
AsCl3
67.2±0.2
67.7
65.6
65.8
67.5
trifluoroarsane
AsF3
56.8±1.1
57.6
52.9
54.0
oxygen monofluoride
320
63.6±1.3
beryllium bromide chloride
BeBrCl
40.6
40.0
40.4
40.5
beryllium bromide fluoride
BeBrF
38.4
38.0
38.4
38.3
beryllium dibromide
BeBr2
41.6
40.0
41.5
41.5
beryllium chloride fluoride
BeClF
37.3
37.2
37.2
37.2
40.4
40.4
beryllium dichloride
BeCl2
42.7
42.7
42.7
42.8
42.9
42.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
beryllium difluoride
BeF2
35.1
34.8
34.8
36.9
37.7
37.7
beryllium oxide
BeO
21.1
20.9
20.9
21.0
21.0
21.0
beryllium selenide
BeSe
23.2
22.7
22.9
23.2
beryllium sulfide
BeS
22.3
22.1
22.1
22.3
22.3
22.3
oxo-oxoboranyloxy-borane
B2 O3
58.6±1.2
58.2
56.1
56.1
57.8
BN
21.2±0.4
20.9
20.9
20.9
20.9
20.9
20.9
60.7
57.2
57.2
59.3
60.2
60.2
boron nitride
321
tetrafluoroborate
BF4−
tribromoborane
BBr3
59.6±0.3
59.9
58.6
58.5
59.7
trichloroborane
BCl3
54.2±0.2
54.7
53.0
53.0
54.6
54.6
54.6
trifluoroborane
BF3
42.2±0.9
42.5
40.8
40.8
41.9
42.4
42.4
boron phosphide
BP
22.0
21.8
21.8
22.1
22.0
22.0
bromine chloride
BrCl
26.7±0.5
26.7
26.1
26.2
26.6
bromine fluoride
BrF
24.7±0.5
24.8
23.7
23.7
24.4
molecular bromine
Br2
27.7±0.1
27.7
27.3
27.3
27.6
bromine pentafluoride
BrF5
91.5±1.8
97.4
85.8
85.5
93.1
bromo(trifluoro)silane
BrF3 Si
72.4
69.6
69.6
71.7
calcium bromide chloride
CaBrCl
51.2
50.8
51.1
calcium bromide fluoride
CaBrF
36.6
44.5
44.7
45.0
calcium bromide
CaBr2
47.7
47.2
47.7
47.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
calcium chloride fluoride
CaClF
322
36.1
48.0
44.1
calcium chloride
CaCl2
51.0±1.0
50.6
50.3
50.5
calcium fluoride
CaF2
42.9±0.9
42.1
45.9
41.9
calcium oxide
CaO
24.2±0.5
23.6
calcium selenide
CaSe
27.3
calcium sulfide
CaS
chlorine fluoride
ClF
chlorine oxide
ClO
molecular chlorine
Cl2
44.4
23.2
23.6
27.5
27.3
27.3
26.3
26.7
26.2
26.3
24.0
22.8
22.8
23.6
23.6
23.6
23.6
23.3
23.3
23.2
23.2
23.2
25.7
25.1
25.1
25.6
25.6
25.6
SiClF3
70.5
67.7
67.7
69.8
70.2
70.2
difluorosilicon
F2 Si
36.7
35.1
35.1
36.1
36.5
36.5
N-oxonitramide
N2 O3
60.2
53.2
53.2
59.9
60.1
60.1
fluorine azide
FN3
44.3
41.6
41.6
43.8
43.9
43.9
22.1
22.1
24.7
24.7
chloro(trifluoro)silane
molecular fluorine
23.8±0.5
25.6±0.1
60.4±4.3
F2
23.0±0.5
22.4
21.5
21.5
22.0
oxogermanium
GeO
22.6±0.5
22.4
21.9
21.8
22.3
selenoxogermanium
GeSe
26.9
26.4
26.6
26.9
sulfanylidenegermanium
GeS
25.4
24.7
24.9
25.4
lithium bromide
LiBr
25.5
25.2
25.6
25.5
lithium chloride
LiCl
24.8
24.8
24.8
24.8
25.4±0.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
22.8
22.8
28.1
28.1
CV (J/mol K)
323
lithium fluoride
LiF
22.5
22.2
22.2
22.4
lithium potassium
KLi
28.5
28.5
28.5
28.5
lithium sodium
LiNa
28.1
28.1
28.1
28.1
magnesium bromide chloride
BrClMg
45.0
44.7
44.8
44.9
magnesium bromide fluoride
BrFMg
42.7
42.1
42.3
42.5
magnesium dibromide
MgBr2
45.9
45.3
45.7
45.7
magnesium chloride fluoride
ClFMg
41.8
41.3
41.3
41.5
45.7
45.7
magnesium dichloride
MgCl2
44.1
43.9
43.9
44.0
48.0
48.0
magnesium difluoride
MgF2
39.6
38.9
38.9
39.1
43.4
43.4
magnesium oxide
MgO
23.3
23.7
23.7
24.7
23.3
23.3
magnesium selenide
MgSe
26.7
26.5
26.7
26.8
magnesium sulfide
MgS
25.8
25.6
25.6
25.8
25.7
25.7
nitrate
NO3−
36.1
33.2
33.2
36.0
20.8
20.8
20.8
20.8
21.8
21.4
21.4
21.8
23.1±0.5
nitric oxide
NO
23.4±2.6
azanylidynearsane
AsN
nitrogen dioxide
NO2
28.8±0.2
28.5
27.7
27.7
molecular nitrogen
N2
20.8±0.4
20.8
20.8
azanylidynephosphane
NP
27.6±0.6
21.2
21.0
sulfidonitrogen
NS
21.5
36.2
20.8
20.8
28.6
28.5
28.5
20.8
20.8
20.8
20.8
21.0
21.2
21.2
21.2
21.5
21.5
21.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
324
nitrogen trichloride
Cl3 N
59.0±1.2
60.2
53.9
53.9
59.2
59.4
59.4
nitrogen trifluoride
NF3
45.1±0.2
45.2
39.3
39.3
44.4
45.0
45.0
nitrosyl bromide
BrNO
37.2±0.8
37.0
36.1
36.4
36.9
nitrosyl chloride
NClO
36.5±0.2
36.2
35.4
35.4
35.8
35.9
35.9
nitrosyl fluoride
FNO
31.6±1.9
32.7
29.8
29.8
32.1
32.6
32.6
nitrous oxide
N2 O
30.3±0.6
29.8
28.4
28.4
29.5
29.6
29.6
nitryl fluoride
FNO2
41.5±0.8
39.9
35.1
35.1
39.4
39.9
39.9
nitryl chloride
ClNO2
45.4±0.9
44.7
40.4
40.4
44.4
44.4
molecular oxygen
O2
21.1±0.4
21.0
20.8
20.8
21.0
21.0
21.0
ozone
O3
31.0±0.1
29.7
28.0
28.0
29.4
29.7
29.7
56.7
51.4
51.4
54.9
59.7
53.1
53.1
58.0
57.2
57.2
O4 P−−−
60.4
55.4
55.4
59.7
59.9
59.9
arsenic monophosphide
AsP
24.9
24.1
24.2
24.9
hexafluorophosphate
F6 P−
100.1
90.1
90.1
95.5
96.9
96.9
trichlorophosphane
PCl3
63.4±0.2
64.4
61.6
61.6
63.9
trifluorophosphane
PF3
50.4±1.0
52.5
48.3
48.3
50.6
51.0
51.0
phosphorus(V) oxychloride
Cl3 OP
76.6±0.2
77.3
73.2
73.2
76.8
76.8
76.8
phosphorus(V) oxyfluoride
PF3 O
60.9±1.2
62.8
58.4
58.4
61.3
61.4
61.4
perchlorate
ClO4−
perchloryl fluoride
ClFO3
phosphate
56.6±1.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
potassium bromide
KBr
28.6±0.6
28.4
28.4
28.4
28.4
potassium chloride
KCl
28.2±0.6
28.0
28.0
28.0
28.0
potassium fluoride
KF
26.3
26.3
26.2
26.3
potassium lithium oxide
KLiO
45.1
selenium dioxide
O2 Se
35.0
32.7
32.8
34.6
selenium oxide sulfide
OSSe
39.2
37.1
37.1
38.9
45.3
325
silicon monosulfide
SiO
24.0±0.5
24.0
23.4
23.4
23.9
23.9
23.9
oxoniumylidynesilanide
SiO
21.6±0.4
21.5
21.2
21.2
21.5
21.5
21.5
sodium bromide
NaBr
28.1±0.1
27.8
27.7
27.8
27.8
sodium chloride
NaCl
27.5±0.6
27.3
27.3
27.3
27.2
27.3
27.3
sodium fluoride
NaF
26.0±0.5
25.4
25.2
25.2
25.1
25.6
25.6
44.3
44.3
sodium lithium oxide
LiNaO
44.1
44.1
sodium potassium oxide
KNaO
48.2
48.4
sulfate
O4 S−−
56.1
51.1
51.1
55.0
54.8
54.8
31.6
30.1
30.1
31.4
31.3
31.3
38.1
35.1
35.1
36.8
36.9
36.9
sulfur dioxide
SO2
31.6±0.6
fluoro thiohypofluorite
SF2
sulfur trioxide
SO3
42.4±0.9
42.8
39.9
39.9
42.6
42.3
42.3
sulfur hexafluoride
SF6
88.7±1.8
95.4
82.6
82.6
90.4
90.7
90.7
sulfur monofluoride
FS
25.1
24.0
24.0
24.7
24.9
24.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
326
sulfur tetrafluoride
SF4
69.3±1.4
70.9
62.0
62.0
67.5
67.9
67.9
1,1,2,2-tetrafluorohydrazine
N2 F4
70.9±1.4
75.9
65.4
65.4
74.6
75.9
75.9
tetrafluorosilane
SiF4
65.3±1.3
66.3
63.5
63.5
65.4
65.9
65.9
thionitrosyl chloride
ClNS
39.1
35.7
35.7
38.5
38.7
38.7
thionitrosyl fluoride
FNS
35.2
31.9
31.9
34.3
35.1
35.1
thiazyl fluoride
FNS
36.2
33.6
33.6
35.4
35.6
35.6
thionyl chloride
SOCl2
58.9
55.9
55.9
58.5
58.5
58.5
trichloro(fluoro)silane
SiCl3 F
78.9
76.1
76.1
78.4
78.5
78.5
trifluoramine oxide
F3 NO
59.1
49.9
49.9
58.2
59.1
59.1
boron monofluoride
BF
21.3
21.1
21.1
21.2
21.2
21.2
58.2±0.1
sulfur dichloride
SCl2
42.6±0.9
43.2
41.6
41.6
42.9
43.0
43.0
fluorooxy hypofluorite
F2 O2
53.8±1.1
50.9
43.7
43.7
49.4
50.1
50.1
difluorine monoxide
F2 O
35.0±0.7
34.4
31.2
31.2
33.7
34.0
34.0
arsenic trinitrogen
AsN3
47.7
42.1
42.3
47.3
selenium hexafluoride
SeF6
102.1±2.1
107.5
94.7
96.6
103.1
tetrachlorogermane
GeCl4
88.4±0.8
88.5
87.0
86.6
88.4
tetrafluorogermane
GeF4
74.7
71.0
71.0
73.6
sulfuryl fluoride
SO2 F2
60.8
54.5
54.5
58.7
58.4
58.4
tetrachloroalumanuide
AlCl4−
87.7
86.4
86.4
87.5
87.7
87.7
57.6±1.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
tetrafluoroalumanuide
327
AlF4−
73.6
71.0
71.0
72.7
73.9
73.9
monochloro-trifluoroaluminate
AlClF3−
77.1
74.9
74.9
76.5
77.4
77.4
dichloro-difluoroaluminate
AlCl2 F2−
80.7
78.8
78.8
80.2
80.8
80.8
trichloro-monofluoroaluminate
AlCl3 F−
84.2
82.6
82.6
83.8
dioxidophosphanyl phosphite
O5 P2−4
86.0
80.6
80.6
85.7
85.6
85.6
aluminium monofluoride
AlF
23.6
23.1
23.1
23.3
23.7
23.7
bromine monoxide
BrO
28.5±0.6
24.4
24.8
24.7
24.0
bromine dioxide
BrO2
37.1±0.8
37.4
34.8
34.7
36.4
calcium monochloride
CaCl
26.5
26.8
26.7
26.5
trifluoro-λ 3 -chlorane
ClF3
57.4
51.2
51.2
56.0
56.1
56.1
oxocopper
CuO
24.6
fluorogallium
FGa
25.0
24.5
24.5
24.7
lithium monoxide
LiO−
23.3
23.0
23.3
23.3
difluorogermanium
F2 Ge
40.0
37.9
38.3
39.2
thionyl difluoride
SOF2
51.3
42.4
45.7
49.2
49.4
49.4
55.8±0.4
48.5±1.0
23.1
phosphorus monoxide
OP
21.5
21.2
21.2
21.5
21.5
21.5
sulfur monoxide
OS
21.9
21.4
21.4
21.8
21.8
21.8
disulfur monoxide
S2 O
36.0
34.1
34.1
35.8
35.7
35.7
oxotitanium
TiO
21.9
21.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
selenium tetrafluoride
F4 Se
70.4
62.8
63.7
thiazyl trifluoride
F3 NS
67.4
59.0
59.0
64.1
64.2
64.2
trifluoro(sulfanylidene)-λ 5 -phosphane
PSF3
68.5
64.2
64.2
66.9
66.9
66.9
thiothionyl fluoride
S2 F2
57.3
51.6
51.6
55.1
55.4
55.4
difluorozinc
F2 Zn
43.2
43.2
TiCl2 F2
80.6
79.1
iron difluoride
FeF2
39.9
iron sulfide
FeS
25.3
nickel dichloride
NiCl2
44.4
zinc oxide
ZnO
25.3
cobalt oxide fluoride
CoFO
37.5
titanium tetrafluoride
TiF4
titanium tetrachloride
TiCl4
nickel difluoride
titanium dichloride difluoride
26.0
328
24.5
71.8
87.0
86.4
NiF2
39.4
40.0
titanium trichloride fluoride
TiCl3 F
83.8
82.8
zinc chloride fluoride
ZnClF
46.1
iron oxide
FeO
manganese trifluoride
MnF3
zinc dichloride
ZnCl2
87.2±0.3
23.1±0.5
25.1
22.7
56.3
48.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
58.9
58.9
58.1
58.1
62.8
62.8
CV (J/mol K)
titanium chloride trifluoride
TiClF3
75.4
59.1
55.8
55.8
58.9
67.2
67.6
68.8
28.9
28.9
28.9
329
white phosphor
P4
tricyclo[1.1.0.02,4]tetraarsane
As4
69.0
copper bromide
CuBr
27.7
copper chloride
CuCl
copper fluoride
CuF
24.8
sodium potassium
NaK
28.9
iron selenide
FeSe
26.6
nickel dibromide
NiBr2
46.5
nickel selenide
NiSe
27.0
nickel sulfide
NiS
25.7
oxonickel
NiO
22.8
difluorodisulfane
S2 F2
59.4
55.1
55.1
57.9
sulfite
SO3− −
47.5
42.8
42.8
46.0
thiosulfate
S2 O3− −
63.9
58.6
58.6
62.9
zinc sulfide
ZnS
27.2
26.5
trichlorogallane
Cl3 Ga
66.8
65.7
66.0
66.7
tetrachlorosilane
Cl4 Si
83.0
80.4
80.4
82.7
82.7
82.7
27.4
27.5
27.5
27.4
27.4
27.4
dilithium
Li2
48.2±2.5
77.3
27.0±0.6
82.0±1.7
26.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
disilicon
Si2
25.2
24.9
24.9
25.1
25.1
25.1
diphosphorus
P2
23.5
22.8
22.8
23.5
23.4
23.4
disulfur
S2
24.3
23.4
23.4
24.1
24.1
24.1
pentafluorophosphorane
PF5
76.5±1.5
71.6
64.8
64.8
69.2
69.2
pentachlorophosphorane
PCl5
104.2±0.4
98.8
94.3
94.3
98.2
Cl2 O2 S
68.7±1.4
70.5
65.5
65.5
70.1
69.7
69.7
56.5
54.1
54.1
56.1
56.3
56.3
62.3
62.3
64.6
64.8
64.8
42.3
43.1
43.2
43.2
68.6
68.6
sulfuryl dichloride
330
thiothionyl dichloride
Cl2 S2
disulfur dichloride
Cl2 S2
dichlorosilylene
SiCl2
43.4
42.3
dialuminium hexachloride
Al2 Cl6
151.4
149.3
dinitrogen tetroxide
N2 O4
70.7±1.4
68.7
60.1
60.1
68.5
difluoroboranyl(difluoro)borane
B2 F4
70.6±1.4
75.5
64.9
64.9
75.0
fluorine monoxide
OF
21.9
21.7
21.7
21.8
21.9
21.9
oxosilylene
SiO
21.5
21.2
21.2
21.5
21.5
21.5
azide
N3−
28.8
26.8
26.8
28.3
28.5
28.5
NO2+
29.3
27.1
27.1
28.8
28.9
28.9
beryllium bromide hydroxide
BeBrOH
51.9
50.8
51.6
51.2
beryllium chloride hydroxide
BeClOH
50.5
50.2
50.2
50.0
50.4
50.4
beryllium fluoride hydroxide
BeFOH
46.9
47.0
47.0
46.4
47.1
47.1
nitronium
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
20.8
20.8
20.8
20.8
CV (J/mol K)
λ -borane
331
BH
20.8
calcium bromide hydroxide
CaBrOH
55.8
59.8
60.9
calcium chloride hydroxide
CaClOH
55.2
59.1
60.2
calcium fluoride hydroxide
CaFOH
53.4
53.1
54.3
dibromoarsine
AsBr2 H
54.3
51.1
52.1
54.2
dibromoborane
HBBr2
44.8
43.3
43.3
44.7
dichloroarsine
HAsCl2
51.6
48.8
49.2
51.5
dichloroborane
HBCl2
41.5
39.9
39.9
41.5
41.5
41.5
dichlorophosphane
Cl2 HP
48.0
45.4
45.4
47.8
47.9
47.9
difluoramine
F2 HN
34.8
31.8
31.8
34.5
34.8
34.8
difluoroarsine
AsF2 H
44.9
41.3
41.8
44.0
difluoroborane
BF2 H
34.3
32.9
32.9
33.9
34.3
34.3
difluorophosphane
F2 HP
40.8
37.5
37.5
39.5
39.9
39.9
hydrogen azide
HN3
35.8±0.7
35.7
34.3
34.3
35.4
35.4
35.4
hydrogen bromide
HBr
20.8±0.4
20.8
20.8
20.8
20.8
hydrogen chloride
HCl
20.8±0.4
20.8
20.8
20.8
20.8
20.8
20.8
hydrogen fluoride
HF
20.8±0.4
20.8
20.8
20.8
20.8
20.8
20.8
35.8±0.7
20.8
hydrogen phosphate
HO4 P−−
63.6
58.1
58.1
63.0
62.9
62.9
hydrogen sulfate
HO4 S−
68.0
61.6
61.6
67.0
66.3
66.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
λ 1 -oxidane
HO
20.8
20.8
20.8
20.8
20.8
20.8
hydroxide
HO−
20.8
20.8
20.8
20.8
20.8
20.8
hypochlorous acid
HOCl
29.1
27.7
27.7
28.8
28.8
28.8
hypofluorous acid
HFO
27.2
26.1
26.1
26.9
27.0
27.0
λ 1 -azane
HN
20.8
20.8
20.8
20.8
20.8
20.8
lithium hydride
LiH
21.2
21.2
21.2
21.2
21.2
21.2
35.2
36.6
36.6
36.3
36.0
36.0
lithium hydroxide
LiOH
28.9±0.1
37.7±0.8
332
magnesium bromide hydroxide
HBrMgO
58.6
58.0
50.1
magnesium chloride hydroxide
HClMgO
57.7
49.1
49.1
56.6
57.0
57.0
magnesium fluoride hydroxide
HFMgO
46.6
54.7
54.2
39.2
39.2
44.7
39.8
39.8
44.2
44.7
44.7
25.4
25.1
25.1
25.4
25.4
25.4
nitric acid
HNO3
nitroxyl
HNO
nitrous acid
HNO2
37.5±0.4
36.7
33.6
33.6
36.2
36.8
36.8
perchloric acid
ClHO4
64.9±1.3
68.1
61.2
61.2
66.7
65.5
65.5
phosphoxide hydrodoxide
HO2 P−
41.8
39.4
39.4
41.3
41.3
41.3
KH
22.5
22.3
22.5
22.5
39.9
39.0
38.6
39.9
21.7
21.6
21.6
21.7
21.7
21.7
40.7
36.7
36.7
41.3
41.1
41.1
potassium hydride
potassium hydroxide
KOH
sodium hydride
HNa
sodium hydroxide
NaOH
45.6±0.2
37.0±5.5
40.1±0.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
trichlorosilicon
SiHCl3
67.3±0.2
68.2
65.1
65.1
67.7
trifluorosilane
SiHF3
52.6±1.1
56.0
52.7
52.7
55.3
HS
20.8
20.8
20.8
20.8
20.8
20.8
HNOS
37.1
34.5
34.5
37.0
36.9
36.9
HOP
27.3
26.5
26.5
27.3
27.3
27.3
zinc bromide hydroxide
ZnBrOH
54.1
54.5
titanium trichloride hydroxide
TiCl3 OH
99.6
nickel chloride hydride
NiClH
35.7
zinc chloride hydride
ZnClH
37.1
nickel fluoride hydride
NiFH
32.5
zinc fluoride hydride
ZnFH
33.7
zinc fluoride hydroxide
ZnFOH
49.9
zinc chloride hydroxide
ZnClOH
52.8
oxido-oxo-ammonium
HNO2
29.8
28.3
28.3
29.9
29.9
29.9
CuH
20.8
copper hydroxide
CuOH
31.4
copper thiol
CuSH
35.0
sulfanyloxidanyl
HSO
27.9
28.3
28.3
27.7
27.7
27.7
hydroxysulfanyl
HOS
31.0
29.2
29.2
30.5
30.6
30.6
λ 1 -sulfane
thionylimide
oxophosphane
333
copper hydride
50.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
334
berillium-monohydride
BeH
20.8
20.8
20.8
20.8
20.8
20.8
beryllium dihydride
BeH2
27.2
26.8
26.8
27.1
27.4
27.4
beryllium hydroxide
BeO2 H2
51.8
52.1
52.1
51.7
52.0
52.0
bromoarsine
AsBrH2
40.5
37.7
38.5
40.5
calcium hydroxide
CaH2 O2
65.2
68.7
64.8
66.7
chloroarsine
H2 AsCl
39.0
36.6
37.0
39.0
chloroborane
H2 BCl
32.3
31.1
31.1
32.2
32.2
chlorophosphane
H2 ClP
36.2
34.1
34.1
36.1
36.1
36.1
54.5
51.4
51.4
54.2
54.2
54.2
65.1±1.3
dichlorosilane
Cl2 H2 Si
53.3±1.2
difluorosilane
SiH2 F2
46.4
43.1
43.1
45.9
46.2
46.2
dihydrogenphosphate
H2 O4 P
80.2
74.8
74.8
79.5
79.3
79.3
sulfuric acid
H2 SO4
75.6
69.5
69.5
74.9
74.2
74.2
dihydroxy-fluorophosphine
FH2 O2 P
70.2
66.3
66.3
69.1
69.6
69.6
monofluoroamine
FH2 N
28.3
26.9
26.9
28.1
28.3
28.3
fluoroarsine
AsFH2
35.8
33.2
33.5
35.3
fluorophosphane
FH2 P
32.8
30.5
30.5
32.1
32.4
32.4
76.0±1.5
molecular hydrogen
H2
20.9±0.5
20.8
20.8
20.8
20.8
20.8
20.8
hydrogen peroxide
H2 O2
34.5±0.4
34.4
32.6
32.6
34.0
34.1
34.1
hydrogen selenide
H2 Se
26.4±0.5
26.3
25.8
25.8
26.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
25.8
25.8
25.8
61.5
61.5
CV (J/mol K)
hydrogen sulfide
magnesium hydroxide
bromoborane
oxidane
nitramide
nickel dihydride
H2 S
25.8
25.4
25.4
H2 MgO2
46.5
62.3
62.3
BBrH2
33.8
32.6
32.6
33.7
25.1
25.0
25.0
25.1
25.1
25.1
H2 N2 O2
48.5
44.2
44.2
48.5
48.7
48.7
H2 Ni
28.3
H2 O
25.9±0.5
25.3±0.5
335
difluoro manganese amine
MnF2 NH2
71.0
titanium dichloride dihydroxide
TiCl2 O2 H2
107.8
zinc dihydride
ZnH2
26.5
iron dihydride
FeH2
27.3
33.1
oxogermane
H2 GeO
38.0
35.8
35.3
37.9
silanone
SiH2 O
34.3
32.1
32.1
34.4
34.3
34.3
copper amine
CuNH2
35.3
copper arsine
CuAsh2
42.9
copper phosphine
CuPH2
41.0
amino
NH2
25.2
25.1
25.1
25.2
25.2
25.2
λ 2 -silane
SiH2
26.5
26.1
26.1
26.5
26.5
26.5
phosphanide
PH2
26.2
25.8
25.8
26.2
26.2
26.2
phosphino radical
PH2
26.0
25.7
25.7
26.0
26.0
26.0
107.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
diazene
N2 H2
26.4
25.8
25.8
26.4
26.4
26.4
disilyne
H2 Si2
49.3
41.8
41.8
49.1
49.1
49.1
1,1,1-trifluorodisilane
F3 H3 Si2
97.7
92.1
92.1
96.9
aluminium hydroxide
H3 AlO3
81.9
79.7
79.7
80.1
81.2
81.2
29.9
28.5
28.6
29.9
27.7
27.0
27.0
27.6
27.6
27.6
65.3
65.3
arsine
AsH3
borane
BH3
30.0±0.3
336
boric acid
BH3 O3
57.3±1.2
65.2
62.1
62.1
65.0
bromosilane
SiH3 Br
44.5±0.9
44.7
41.7
42.1
44.7
chlorogermane
H3 ClGe
46.9±0.9
46.8
44.4
44.3
46.8
chlorosilane
SiH3 Cl
42.7±0.2
43.0
40.3
40.3
42.9
42.9
42.9
phosphonous acid
H3 O2 P
55.9
52.9
52.9
55.1
55.8
55.8
fluorogermane
FGeH3
43.7±0.9
43.4
40.5
40.5
43.2
fluorosilane
SiH3 F
39.0±0.8
38.9
36.2
36.2
38.7
38.9
38.9
GeH3 N3
70.5
65.7
66.0
70.3
oxidanium
H3 O+
28.2
27.1
27.1
27.9
27.9
27.9
arsinous acid
H3 AsO
45.1
42.0
42.2
44.4
hydroxylamine
H3 NO
38.4±0.8
35.0
33.0
33.0
35.1
35.2
35.2
H3 P
28.8±0.6
28.5
27.4
27.4
28.5
28.5
28.5
84.8
79.6
79.6
84.0
83.3
83.3
azidogermane
phosphane
phosphoric acid
H3 O4 P
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
26.6
26.6
CV (J/mol K)
azane
NH3
27.1±0.3
26.5
26.0
26.0
26.4
72.8
72.8
77.1
phosphorous acid
H3 O3 P
77.5
cobalt trihydride
H3 Co
36.2
TiClO3 H3
118.4
λ 3 -silane
SiH3
31.7
30.2
30.2
31.8
31.7
31.7
iminoazanium
N2 H3
28.3
27.4
27.4
28.4
28.4
28.4
hydrazyl radical
N2 H3
30.9
29.9
29.9
31.0
31.0
31.0
azanium
NH4+
26.2
25.7
25.7
26.2
26.2
26.2
germane
GeH4
36.7±0.2
36.5
34.4
34.5
36.8
hydrazine
N2 H4
40.6±0.3
37.5
34.9
34.9
37.4
37.7
37.7
phosphonium
H4 P+
31.8
29.8
29.8
32.0
31.9
31.9
hydroxysilane
H4 OSi
41.6
38.7
38.7
41.3
41.6
41.6
BF2 H4 P
78.1
72.5
72.5
76.8
76.9
76.9
digermene
H4 Ge2
58.5
56.1
63.3
58.7
silanethiol
H4 SSi
55.0
51.7
51.7
55.0
55.0
55.0
silane
H4 Si
34.2
32.2
32.2
34.4
34.3
34.3
boranylborane
B2 H4
42.6
41.4
silylidenesilane
Si2 H4
61.8
59.0
59.0
61.9
61.9
61.9
fluorodisilane
H5 FSi2
69.9
64.4
64.4
69.6
69.8
69.8
titanium chloride trihydroxide
337
difluorophosphineborane
34.5±0.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
silylphosphane
H5 PSi
53.9
49.7
49.7
54.0
54.0
54.0
silylsilanide
Si2 H5
67.6
63.2
63.2
67.7
67.6
67.6
diborane(6)
B2 H6
47.7
44.0
44.0
47.6
47.5
47.5
digermoxane
H6 Ge2 O
87.3
82.2
81.9
87.3
disiloxane
H6 OSi2
78.2
73.7
73.7
78.4
78.4
78.4
71.4
66.6
66.6
71.5
71.4
71.4
85.8
80.7
80.7
85.8
85.9
83.6
83.6
disilane
disilazane
Si2 H6
50.8±0.9
71.4±1.3
H7 NSi2
338
pentaborane(9)
B5 H9
91.8±1.8
tetraborane(10)
B4 H10
86.0±1.7
94.0
89.6
89.6
93.8
93.4
93.4
hexaborane(10)
B6 H10
118.0±2.4
110.8
101.1
101.1
110.4
109.9
109.9
21.4
21.2
21.2
21.3
21.4
21.4
61.4
57.7
57.6
60.9
36.9
34.3
34.3
36.8
36.9
36.9
28.8
27.3
27.3
28.4
28.7
28.7
fluoromethylidyne
CF
bromo(trifluoro)methane
CBrF3
carbonate
CO3− −
61.0±1.2
carbon dioxide
CO2
28.9±0.1
carbon monoselenide
CSe
22.1
21.7
21.8
22.2
carbon monosulfide
CS
21.4
21.2
21.2
21.4
21.4
21.4
carbon monoxide
CO
20.8±0.4
20.8
20.8
20.8
20.8
20.8
20.8
tetrachloromethane
CCl4
75.0±0.2
76.1
71.0
71.0
75.7
76.1
76.1
tetrafluoromethane
CF4
52.8±1.1
53.3
49.3
49.3
52.9
53.3
53.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
carbonyl difluoride
CF2 O
38.8±0.4
39.1
36.4
36.4
38.6
39.0
39.0
chloro(trifluoro)methane
CClF3
58.6±1.2
59.2
55.0
55.0
58.7
59.1
59.1
carbononitridic chloride
CNCl
36.7±0.7
36.3
35.0
35.0
35.9
36.1
36.1
carbononitridic fluoride
CNF
33.6±0.7
32.8
31.4
31.4
32.0
32.7
32.7
dibromo(difluoro)methane
CBr2 F2
68.7±1.4
69.3
65.8
65.6
68.9
dichloro(difluoro)methane
CCl2 F2
64.1±0.2
65.0
60.6
60.6
64.6
64.9
64.9
30.6
29.3
29.3
30.3
30.5
30.5
difluoromethene
trichloro(fluoro)methane
339
carbon disulfide
selanylidenemethanone
CF2
CCl3 F
69.8±1.4
70.6
65.9
65.9
70.3
70.6
70.6
CS2
37.2±0.2
37.1
35.8
35.8
36.7
36.9
36.9
35.7
34.2
35.2
35.5
COSe
bromo trichloro methane
CBrCl3
77.0±1.6
78.1
73.3
73.4
77.7
sulfanylidenemethanone
COS
33.2±0.1
33.1
32.2
32.2
32.8
32.9
32.9
thiocarbonyl dichloride
CCl2 S
53.8
50.7
50.7
53.5
53.6
53.6
trifluoro(nitro)methane
CF3 NO2
80.3
73.9
73.9
80.0
80.4
fluoromethylidyne cation
CF+
20.9
20.8
20.8
20.9
20.9
20.9
cyanogen bromide
CNBr
38.5±0.8
38.3
36.4
37.1
38.0
CBrClF2
66.3±1.3
67.1
63.2
63.1
66.8
bromo-chloro-difluoromethane
cyano-radical
CN
20.8
20.8
20.8
20.8
20.8
20.8
trifluoromethyl radical
CF3
41.6
39.1
39.1
41.3
41.5
41.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
carbonyl dichloride
COCl2
49.4±0.2
49.9
46.5
46.5
49.6
49.6
49.6
340
λ 2 -azanylidenemethanone
NCO
31.1
30.1
30.1
30.7
31.0
31.0
(fluoromethylidyne)phosphane
CFP
36.0
34.5
34.5
35.4
35.9
35.9
(chloromethylidyne)phosphane
CClP
39.3
38.0
38.0
39.0
39.2
39.2
(bromomethylidyne)phosphane
CBrP
41.1
39.9
40.0
40.9
thiocyanate
CNS−
35.1
34.1
34.1
34.5
34.8
34.8
(fluoromethylidyne)arsine
CFAs
38.0
35.9
36.7
37.6
(chloromethylidyne)arsine
CclAs
41.1
39.5
39.9
40.9
(bromomethylidyne)arsine
CbrAs
42.8
41.4
41.8
42.6
carbon-sulfide-selenide
CSSe
39.3
37.7
38.2
39.0
carbon diselenide
CSe2
41.5
39.7
40.4
41.2
bromo-chloro-fluoromethane
CHBrClF
54.9±1.1
55.1
51.8
51.7
54.9
chloro(difluoro)methane
CHClF2
48.2±0.9
48.1
44.7
44.7
47.8
48.1
48.1
dichloro(fluoro)methane
CHCl2 F
52.8±0.3
53.2
49.4
49.4
52.9
53.1
53.1
formyl fluoride
CHFO
31.9
30.1
30.1
31.6
31.9
31.9
oxidoazaniumylidynemethane
CHNO
45.4
37.5
37.5
46.7
46.0
46.0
hydroxyazaniumylidynemethane
CHNO
41.3
40.1
40.1
40.7
41.1
41.1
hydrogen carbonate
CHO3−
45.2
40.9
40.9
44.9
45.2
45.2
26.5
25.1
25.1
26.3
26.8
26.8
formonitrile
HCN
27.6±0.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
methanidylidyneazanium
CHN
31.6
30.5
30.5
30.7
31.8
31.8
CHNO
37.0
35.6
35.6
36.6
36.8
36.8
CH
20.8
20.8
20.8
20.8
20.8
20.8
methyliumylidene
CH+
20.8
20.8
20.8
20.8
20.8
20.8
methylidynearsane
CHAs
29.9
25.9
28.7
29.6
methylidynephosphane
CHP
27.9
26.2
26.2
27.4
27.9
27.9
isocyanic acid
methylidyne
341
bromoform
CHBr3
62.8±1.3
63.5
60.3
60.0
63.2
chloroform
CHCl3
57.3±1.2
57.9
53.8
53.8
57.7
57.9
57.9
fluoroform
CHF3
43.2±0.2
42.9
39.8
39.8
42.4
42.9
42.9
44.0
40.6
40.6
43.5
44.0
44.0
42.3
43.5
43.5
41.9
41.9
41.9
49.6
49.6
44.3
44.3
carboimidic difluoride
CHF2 N
isothiocyanic acid
CHNS
38.5±0.8
carbonochloridic acid
CHO2 Cl
49.7
46.3
46.3
49.6
carbonobromidic acid
CHO2 Br
51.9
48.9
48.8
51.8
carbonofluoridic acid
CHO2 F
44.2
41.1
41.1
44.0
bromodifluoromethane
CHBrF2
50.2
47.2
47.0
49.8
50.0±0.5
methanone
CHO
26.1
25.7
25.7
26.1
26.2
26.2
fluoromethylene
HCF
26.2
25.7
25.7
26.0
26.2
26.2
methylidynearsine
CHAs
29.4
25.9
27.2
28.9
1H-tetrazole
CH2 N4
47.3
42.0
42.0
47.2
47.4
47.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
45.8
45.8
CV (J/mol K)
2H-tetrazole
CH2 N4
45.8
40.8
40.8
45.8
342
bromo(chloro)methane
CH2 BrCl
45.1±0.4
44.8
41.9
41.8
44.6
chloro(fluoro)methane
CH2 ClF
38.7±0.2
38.9
36.3
36.3
38.7
38.8
38.8
cyanamide
CH2 N2
43.1
40.7
40.7
42.6
43.0
43.0
diazomethane
CH2 N2
43.5
40.3
40.3
43.5
43.4
43.4
dibromomethane
CH2 Br2
46.9±0.7
46.6
43.9
43.7
46.4
dichloromethane
CH2 Cl2
42.8±0.2
43.0
40.0
40.0
42.8
42.9
42.9
difluoromethane
CH2 F2
34.6±0.2
34.5
32.4
32.4
34.1
34.5
34.5
carbonic acid
CH2 O3
47.0
43.4
43.4
46.6
46.8
46.8
methanal
CH2 O
27.1±0.6
26.8
26.2
26.2
26.8
26.9
26.9
methanoic acid
CH2 O2
37.4±0.8
35.9
34.1
34.1
36.0
36.2
36.2
methanethione
CH2 S
29.4
28.2
28.2
29.5
29.5
29.5
methaneselone
CH2 Se
31.1
29.6
29.6
31.1
germaacetylene
CH2 Ge
41.4
35.3
41.1
methylidynesilane
CH2 Si
39.9
34.6
34.6
39.5
39.9
39.9
CH2
26.3
25.7
25.7
26.2
26.3
26.3
50.5
50.5
32.4
32.4
carbene
borane carbonyl
BH3 CO
49.9±1.0
50.6
49.3
49.3
50.2
bromomethane
CH3 Br
34.1±0.2
34.1
32.3
32.2
34.0
chloromethane
CH3 Cl
32.6±0.2
32.4
30.5
30.5
32.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
dichloro(methyl)borane
methanimine
difluoro(methyl)borane
CH3 BCl2
59.5
56.7
56.7
59.6
59.5
59.5
CH3 N
29.2
28.0
28.0
29.3
29.3
29.3
CH3 BF2
51.7
49.2
49.2
51.5
51.7
51.7
343
fluoromethane
CH3 F
29.1±0.2
29.0
27.6
27.6
28.7
29.0
29.0
methanamide
CH3 NO
36.8±0.6
45.1
43.7
43.7
45.5
45.3
45.3
azidomethane
CH3 N3
54.8±1.1
54.5
51.2
51.2
54.3
54.2
54.2
difluoro(methyl)phosphane
CH3 F2 P
60.9
55.5
55.5
59.9
59.9
59.9
methylphosphate
CH3 O4 P−−
107.9
102.0
102.0
107.5
methyl sulfate
CH3 O4 S−
86.3
78.8
78.8
85.1
84.8
84.8
nitromethane
CH3 NO2
44.2
40.3
40.3
52.5
52.5
52.5
(trifluoromethyl)silane
CH3 F3 Si
84.8
79.0
79.0
84.4
85.1
85.1
trifluoro(methyl)silane
CH3 F3 Si
84.4
80.3
80.3
83.6
84.0
84.0
methylphosphonic difluoride
CH3 F2 OP
79.7
73.9
73.9
78.5
78.4
78.4
trichloro(methyl)silane
SiCH3 Cl3
94.6±0.6
96.2
92.3
92.3
96.1
96.0
96.0
methyl nitrite
CH3 NO2
54.9±1.1
50.5
53.9
53.9
50.0
50.5
50.5
methyl nitrate
CH3 NO3
68.2±0.2
65.9
59.4
59.4
65.4
65.8
65.8
N-methylidenehydroxylamine
CH3 NO
43.9
41.2
41.2
43.8
44.0
44.0
N,N-difluoromethanamine
CH3 F2 N
57.6
52.0
52.0
57.2
57.7
57.7
carbamic acid
CH3 NO2
59.6
55.5
55.5
59.0
59.6
59.6
48.5±0.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
silanecarbonitrile
CH3 NSi
56.7
copper methyl
CuCH3
38.3
75.7±1.5
80.6
53.6
53.6
56.4
56.7
56.7
74.3
74.3
80.4
79.9
79.9
methanesulfonyl chloride
CH3 ClO2 S
(trichloromethyl)germane
CH3 Cl3 Ge
97.0
97.1
trichloro(methyl)germane
CH3 Cl3 Ge
98.3
98.3
101.7
344
methyl
CH3
31.0
32.4
32.4
31.3
methanide
CH3−
27.0
26.1
26.1
26.6
27.2
27.2
hydroxymethanide
CH3 O
38.1
32.9
32.9
37.6
38.6
38.6
methanethiolate
CH3 S
33.7
31.6
31.6
33.6
methylsulfanyl
CH3 S
36.5
34.3
34.3
36.5
36.5
methanethiol radical
CH2 SH
46.3
43.2
43.2
45.9
46.8
46.8
methyl hypofluorite
CH3 OF
44.7
41.5
41.5
44.3
44.6
44.6
methaneselenol
CH4 Se
45.3
42.8
42.9
45.4
methane
CH4
27.4±0.6
27.1
26.2
26.2
27.1
27.1
27.1
methanethiol
CH4 S
42.0±0.9
42.7
40.1
40.1
42.7
42.7
42.7
methanol
CH4 O
35.8±0.2
36.6
34.9
34.9
36.6
36.9
36.9
methanediol
CH4 O2
49.9
47.7
47.7
50.3
50.6
50.6
hydroperoxymethane
CH4 O2
52.9
49.3
49.3
52.3
52.7
52.7
54.3
50.3
50.3
54.2
54.3
54.3
urea
CH4 N2 O
63.9±7.0
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
345
methanesulfonic acid
CH4 O3 S
66.1±1.3
76.4
69.4
69.4
75.8
75.2
75.2
methyl dichlorosilane
CH4 Cl2 Si
82.3±0.5
81.7
77.5
77.5
81.5
81.4
81.4
thiourea
CH4 N2 S
65.9±1.3
66.5
61.0
61.0
66.0
57.9
57.9
fluoro(methyl)silane
CH5 FSi
64.6
60.5
60.5
64.5
64.5
64.5
guanidine
CH5 N3
61.3
56.3
56.3
60.9
61.0
61.0
methanamine
CH5 N
39.8
37.5
37.5
39.7
40.0
40.0
methylarsane
CH5 As
51.5
47.7
48.3
51.7
methylborane
CH5 B
38.9
36.6
36.6
39.0
38.9
38.9
methylphosphane
CH5 P
48.1
44.9
44.9
48.3
48.2
48.2
N-methylhydroxylamine
CH5 NO
52.6
49.0
49.0
52.6
53.1
53.1
chloro(methyl)silicon
CH5 ClSi
69.3±0.6
68.4
64.4
64.4
68.4
68.3
68.3
CH6 Si
57.8±0.3
57.1
53.7
53.7
57.4
57.2
57.2
67.3
67.3
70.2
70.2
78.5
78.5
methylsilane
42.5±1.4
methoxysilane
CH6 OSi
67.3
63.2
63.2
67.2
methylgermane
CH6 Ge
60.5
56.6
57.0
60.9
2-arsine-ethanol
CH7 AsO
86.5
80.4
81.0
methyldiborane
CH8 B2
70.4
65.5
65.5
70.4
1,1,1-trichloro-2,2,2-trifluoro-ethane
C2 Cl3 F3
111.7±0.4
112.5
105.1
105.1
111.9
1,1,2-trichloro-1,2,2-trifluoro-ethane
C2 Cl3 F3
115.4±3.8
113.2
105.8
105.8
112.6
1,1-dichloro-2,2-difluoroethene
C2 Cl2 F2
78.7±1.6
78.6
74.1
74.1
78.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
1,2-dichloro-1,1,2,2-tetrafluoroethane
108.0
100.9
C2 F6 NO4 S2−
208.6
192.8
bromofluoroethyne
C2 BrF
55.6
51.2
52.2
55.0
1-chloro-1,1,2,2,2-pentafluoroethane
C2 ClF5
101.4±2.0
102.7
95.8
95.8
102.1
1-chloro-1,2,2-trifluoroethene
C2 ClF3
75.6±1.5
75.3
71.0
71.0
74.9
83.1
76.8
76.8
82.4
69.9
65.3
65.3
69.5
69.9
69.9
85.8
80.5
80.5
85.4
85.8
85.8
46.6
47.2
47.2
bis(trifluoromethylsulfonyl)azanide
2,2,2-trifluoroacetate
C2 Cl2 F4
108.4±0.4
C2 F3 O2−
2,2,2-trifluoroacetonitrile
C2 F3 N
2,2,2-trichloroacetonitrile
C2 Cl3 N
69.0±1.4
100.9
107.4
206.9
75.1
346
oxalonitrile
C2 N2
48.5±0.1
46.7
1,1,2,2-tetrachloroethene
C2 Cl4
87.0±0.5
86.8
82.2
82.2
86.5
86.6
86.6
cyano thiocyanate
C2 N2 S
64.9
62.2
62.2
64.3
64.7
64.7
[(cyanoimino)methylene]azanide
C2 N3−
53.3
50.6
50.6
53.1
53.4
53.4
1-bromo-1,2,2-trifluoroethene
C2 BrF3
76.9±1.5
77.2
73.0
73.2
76.8
1,1-dichloro-1,2,2,2-tetrafluoroethane
C2 Cl2 F4
107.4±0.2
107.7
100.6
100.6
107.1
1,1,1,2,2,2-hexachloroethane
C2 Cl6
129.4±1.5
129.0
120.9
120.9
128.4
129.0
1,1,1,2,2,2-hexafluoroethane
C2 F6
98.1±0.5
97.4
90.9
90.9
96.7
97.3
1,1,1,2,2-pentachloro-2-fluoroethane
C2 Cl5 F
121.9±2.4
123.7
115.8
115.8
123.1
1,1,2,2-tetrachloro-1,2-difluoroethane
C2 Cl4 F2
115.6±0.2
118.6
110.9
110.9
118.1
118.5
1,1,1,2-tetrachloro-2,2-difluoroethane
C2 Cl4 F2
115.0±0.3
118.2
110.5
110.5
117.6
118.1
97.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
71.5
71.5
CV (J/mol K)
1,1,2,2-tetrafluoroethene
C2 F4
72.2±0.2
71.6
67.5
67.5
71.4
C2 Cl4 O
101.9±0.3
103.3
96.7
96.7
102.8
C2
20.9
20.8
20.8
20.9
20.9
20.9
C2 O
29.8
43.8
43.8
29.8
30.1
30.1
trifluoro(isocyano)methane
C2 F3 N
70.4
66.2
66.2
70.1
70.5
70.5
bromoethyne
C2 HBr
46.9
41.0
43.3
46.6
chloroethyne
C2 HCl
44.9
41.5
41.5
45.7
44.9
44.9
fluoroethyne
C2 HF
42.0
38.2
38.2
42.4
42.4
42.4
2,2,2-trichloroacetyl chloride
dicarbon
ethynolate
347
1,1,1,2,2-pentachloroethane
C2 HCl5
109.7±0.2
110.6
103.5
103.5
110.3
1,1,2-trichloroethene
C2 HCl3
71.9±0.2
71.7
67.3
67.3
71.5
C2 HF3 O2
85.7±1.7
87.6
81.8
81.8
87.2
87.6
87.6
1,1,2-trifluoroethene
C2 HF3
60.9±1.2
60.3
56.3
56.3
60.0
60.2
60.2
dicyanamide
C2 HN3
53.3
50.6
50.6
53.1
53.4
53.4
63.3
59.1
59.1
62.9
63.2
63.2
97.1
89.7
89.7
96.4
97.2
2,2,2-trifluoroacetic acid
2-chloro-1,1-difluoroethene
C2 HClF2
difluoromethoxy(trifluoro)methane
C2 HF5 O
2-bromo-2-chloro-1,1,1-trifluoroethane
63.8±1.3
C2 HBrClF3
96.8±1.3
96.4
90.1
90.1
95.9
C2 HF5
86.1±1.7
86.0
80.1
80.1
85.3
2-chloro-1,1,1,2-tetrafluoroethane
C2 HClF4
90.8±0.2
90.4
84.2
84.2
89.9
2,2,2-trichloroacetaldehyde
C2 HCl3 O
88.8±1.8
76.0
76.0
81.4
1,1,1,2,2-pentafluoroethane
85.9
81.7
81.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
2,2-dichloro-1,1,1-trifluoroethane
C2 HCl2 F3
94.2±0.2
94.5
88.0
88.0
94.1
1,2-dichloro-1,1,2-trifluoroethane
C2 HCl2 F3
95.0±1.0
95.9
89.4
89.4
95.5
C2 H
34.5
30.3
30.3
20.8
34.7
34.7
acetylenolate
C2 HO
40.2
43.8
43.8
39.1
40.1
40.1
ethynyloxidanyl
C2 HO
36.4
44.7
44.7
36.5
36.6
36.6
76.1
76.1
ethynyl radical
348
1,1,1,2-tetrafluoroethane
C2 H2 F4
77.8±0.7
76.1
70.8
70.8
75.6
1,1,2,2-tetrabromoethane
C2 H2 Br4
99.3±0.4
100.2
94.7
94.6
99.9
1,1,2,2-tetrachloroethane
C2 H2 Cl4
91.2±0.9
92.4
86.3
86.3
92.2
1,1-dichloroethene
C2 H2 Cl2
58.1±0.9
58.6
54.2
54.2
58.4
58.4
58.4
1,1-difluoroethene
C2 H2 F2
51.0±0.5
50.2
46.1
46.1
49.7
50.0
50.0
53.1
48.2
48.2
52.8
52.6
52.6
1,2,5-thiadiazole
C2 H2 N2 S
2-chloroacetyl chloride
C2 H2 Cl2 O
70.9±0.2
71.5
66.6
66.6
71.2
71.3
71.3
(Z)-1,2-dichloroethene
C2 H2 Cl2
56.7±0.2
56.3
52.2
52.2
56.2
56.1
56.1
cis-1,2-difluoroethene
C2 H2 F2
50.0±0.2
49.4
45.7
45.7
49.2
49.2
49.2
oxaldehyde
C2 H2 O2
52.2±0.5
50.9
48.0
48.0
50.8
50.8
50.8
ethenone
C2 H2 O
42.5±1.7
42.7
39.7
39.7
42.7
42.8
42.8
(E)-1,2-dichloroethene
C2 H2 Cl2
58.3±0.2
58.1
54.4
54.4
57.9
57.9
57.9
2-chloroacetonitrile
C2 H2 ClN
53.4
50.2
50.2
53.2
34.6
30.7
30.7
35.9
34.4
34.4
acetylene
C2 H2
35.7±0.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
349
(Z)-1-bromo-2-chloroethene
C2 H2 BrCl
58.2
54.2
54.2
58.0
(E)-1-bromo-2-chloroethene
C2 H2 BrCl
59.9
56.3
56.2
59.7
2,2-dichloroacetic acid
C2 H2 Cl2 O2
139.9±2.8
84.9
79.4
79.4
84.8
85.0
85.0
1,3,4-thiadiazole
C2 H2 N2 S
51.6±1.0
54.9
49.0
49.0
54.5
54.5
54.5
2H-1,2,3-triazole
C2 H2 N3
50.0
44.9
44.9
49.9
50.0
50.0
1,1,1,2-tetrachloroethane
C2 H2 Cl4
94.5±0.2
95.4
89.2
89.2
95.2
95.5
1,1,2,2-tetrafluoroethane
C2 H2 F4
82.0±0.2
75.2
70.1
70.1
74.6
75.2
75.2
1,1,1-trichloro-2-fluoroethane
C2 H2 Cl3 F
92.6±0.9
91.4
85.3
85.3
91.0
2,2,2-trifluoroacetamide
C2 H2 F3 NO
95.3
89.5
89.5
95.3
95.6
95.6
2-chloro-1,1,1-trifluoroethane
C2 H2 ClF3
79.7
74.0
74.0
79.3
79.6
79.6
43.9
43.9
80.9±0.4
cyanomethyl radical
C2 H2 N
43.8
43.4
43.4
43.7
isocyanomethanide
C2 H2 N
39.3
38.0
38.0
38.7
1,1,1-trichloroethane
C2 H3 Cl3
84.3±0.5
83.9
78.2
78.2
83.8
1,1,1-trifluoroethane
C2 H3 F3
70.1±0.3
68.9
63.9
63.9
68.6
68.9
68.9
1,1,2-trichloroethane
C2 H3 Cl3
77.8±2.2
78.1
72.8
72.8
77.9
78.0
78.0
1-chloro-1,1-difluoroethane
C2 H3 ClF2
74.7±0.5
74.3
69.1
69.1
74.1
74.3
74.3
1H-1,2,4-triazole
C2 H3 N3
49.9
44.8
44.8
49.9
49.9
49.9
acetate
C2 H3 O2−
55.2
51.0
51.0
55.2
54.8
54.8
43.1
41.0
41.0
43.0
acetonitrile
C2 H3 N
43.9±0.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
44.7
44.7
CV (J/mol K)
bromoethene
C2 H3 Br
47.2±1.0
46.7
43.4
43.4
46.6
chloroethene
C2 H3 Cl
45.4±0.2
44.9
41.4
41.4
44.8
ethylidynearsane
C2 H3 As
47.7
44.5
45.1
47.5
fluoroethene
C2 H3 F
41.4
38.1
38.1
41.1
41.3
41.3
42.1±0.9
350
methyl carbonate
C2 H3 O3−
67.0
61.0
61.0
66.7
66.7
66.7
methyl cyanate
C2 H3 NO
55.6
52.4
52.4
55.2
55.6
55.6
methylimino(oxo)methane
C2 H3 NO
55.0
52.4
52.4
54.8
55.0
55.0
methylimino(sulfanylidene)methane
C2 H3 NS
60.4
58.2
58.2
60.1
2,2,2-trifluoroethanol
C2 H3 F3 O
83.2
77.7
77.7
83.0
83.6
83.6
2,2,2-trichloroethanol
C2 H3 Cl3 O
98.7
92.2
92.2
98.3
98.9
1-nitroethene
C2 H3 NO2
64.4
58.9
58.9
64.0
64.2
64.2
acetyl fluoride
C2 H3 FO
53.9±1.1
47.1
43.5
43.5
46.9
47.0
47.0
acetyl chloride
C2 H3 ClO
59.6±0.2
52.5
48.5
48.5
52.3
52.2
52.2
isocyanomethane
C2 H3 N
43.9±0.7
44.2
42.4
42.4
44.0
44.2
44.2
methyl thiocyanate
C2 H3 NS
64.4±1.3
64.1
60.7
60.7
63.8
64.0
64.0
1,1,2-trifluoroethane
C2 H3 F3
68.6±0.6
64.7
60.2
60.2
64.2
65.3
65.3
2-chloroacetaldehyde
C2 H3 ClO
57.7±1.2
57.6
54.2
54.2
57.5
57.6
57.6
45.9
43.6
43.6
45.7
45.9
45.9
79.3
73.8
73.8
79.3
79.3
1-phosphapropyne
1,1-dichloro-1-fluoroethane
48.4±5.0
C2 H3 P
C2 H3 Cl2 F
80.2±0.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
methyl carbonochloridate
C2 H3 ClO2
75.0±4.7
71.6
66.8
66.8
71.3
71.4
71.4
trichloro(ethenyl)silane
C2 H3 Cl3 Si
99.1±0.1
107.3
102.6
102.6
107.0
107.0
107.0
C2 H3
34.9
32.9
32.9
34.9
34.8
34.8
ethenolate
C2 H3 O
43.8
40.5
40.5
43.7
43.7
43.7
vinyloxy radical
C2 H3 O
44.3
42.0
42.0
44.3
44.2
44.2
ethene radical
351
1,1-dichloroethane
C2 H4 Cl2
68.3±0.4
66.7
62.2
62.2
66.7
66.8
66.8
1,1-difluoroethane
C2 H4 F2
59.8±0.3
58.1
54.0
54.0
57.8
58.1
58.1
1,2-dibromoethane
C2 H4 Br2
78.2±1.4
67.4
63.4
63.2
67.3
1,2-dichloroethane
C2 H4 Cl2
69.5±0.7
63.6
59.5
59.5
63.6
63.6
63.6
1,2-difluoroethane
C2 H4 F2
59.4±1.2
56.0
52.4
52.4
55.8
56.1
56.1
65.5
61.4
61.3
65.4
1-bromo-2-chloroethane
C2 H4 BrCl
1-chloro-1-fluoroethane
C2 H4 ClF
64.5±1.3
62.7
58.4
58.4
62.6
62.6
62.6
ethanal
C2 H4 O
46.8±0.3
39.1
36.3
36.3
39.1
39.0
39.0
acetic acid
C2 H4 O2
55.2±0.2
59.8
55.9
55.9
59.9
59.8
59.8
oxirane
C2 H4 O
39.5±0.2
38.7
34.7
34.7
38.4
38.5
38.5
2-hydroxyacetaldehyde
C2 H4 O2
62.5
58.5
58.5
62.4
62.4
62.4
methyl formate
C2 H4 O2
57.4±1.0
57.0
53.4
53.4
56.9
57.1
57.1
C2 H4
34.6±0.7
33.9
31.5
31.5
33.9
33.8
33.8
82.0
71.9
71.9
80.4
80.3
80.3
ethene
1,3,2-dioxathiolane 2-oxide
C2 H4 O3 S
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
ethanethial
C2 H4 S
49.6
46.8
46.8
49.6
49.6
49.6
ethynylsilane
C2 H4 Si
63.0
58.6
58.6
63.1
63.1
63.1
1,1-dibromoethane
C2 H4 Br2
70.3
66.2
66.1
70.2
selenoacetaldehyde
C2 H4 Se
51.4
48.4
48.5
51.4
methyl(methylidyne)germane
C2 H4 Ge
63.6
41.5
63.5
55.2
ethynylgermane
C2 H4 Ge
66.7
59.6
62.0
66.8
ethylidynegermane
C2 H4 Ge
63.9
51.8
51.9
63.6
difluoro(methoxy)methane
C2 H4 F2 O
70.6
65.5
65.5
69.9
70.5
70.5
352
thiirane
71.6±0.7
C2 H4 S
45.2±0.2
44.5
40.1
40.1
44.4
44.3
44.3
2-chloroethanol
C2 H5 ClO
67.6±1.4
68.0
63.7
63.7
68.1
68.2
68.2
ethanamide
C2 H5 NO
57.0±3.1
68.9
65.1
65.1
69.3
bromoethane
C2 H5 Br
55.9±0.4
54.2
50.9
50.9
54.2
chloroethane
C2 H5 Cl
54.5±0.2
52.5
49.1
49.1
52.5
52.5
ethanimine
C2 H5 N
49.5
46.5
46.5
49.6
49.6
49.6
aziridine
C2 H5 N
43.1±0.4
41.9
37.3
37.3
41.8
41.8
41.8
fluoroethane
C2 H5 F
51.0±0.5
48.8
45.6
45.6
48.7
48.9
48.9
2-aminoacetic acid
C2 H5 NO2
78.2±1.6
74.9
70.3
70.3
75.0
75.3
75.3
nitroethane
C2 H5 NO2
70.8±0.2
72.9
67.0
67.0
73.0
73.0
73.0
ethyl nitrite
C2 H5 NO2
69.6±1.4
70.7
72.7
72.7
70.3
70.7
70.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
55.9
55.9
41.8
41.8
77.0
CV (J/mol K)
N-methylformamide
C2 H5 NO
55.2±6.1
55.9
52.8
52.8
56.0
trichloro(ethyl)silane
C2 H5 Cl3 Si
109.3±1.6
116.1
110.9
110.9
116.0
ethyl sulfate
C2 H5 O4 S−
107.0
98.0
98.0
105.9
C2 H5 N
41.8
38.6
38.6
41.8
acetylarsane
C2 H5 AsO
80.4
75.0
75.3
80.5
1-phosphanylethanone
C2 H5 PO
77.0
71.8
71.8
77.1
77.0
ethanesulfonyl chloride
C2 H5 ClO2 S
96.0±1.9
101.4
93.8
93.8
101.1
100.5
C2 H5 NO
66.1±1.3
67.3
63.6
63.6
67.2
N-methylmethanimine
(1E)-N-hydroxyethanimine
353
ethanolate
C2 H5 O
49.7
45.9
45.9
49.8
49.7
49.7
ethyloxidanyl
C2 H5 O
56.0
52.3
52.3
48.1
56.2
56.2
ethyl radical
C2 H5
46.5
44.5
44.5
46.6
46.4
46.4
ethylsulfanyl
C2 H5 S
56.4
52.2
52.2
56.7
56.4
56.4
1,2-ethanedithiol
C2 H6 S2
85.5±1.7
83.5
77.9
77.9
83.1
83.2
83.2
methyldisulfanylmethane
C2 H6 S2
85.9±1.7
85.8
80.1
80.1
85.8
85.9
85.9
C2 H6 O4 P−
110.1
102.4
102.4
109.2
C2 H6 Se
67.9
63.9
63.7
68.0
methylseleninylmethane
C2 H6 OSe
86.8
80.3
80.2
86.6
methylsulfanylmethane
C2 H6 S
63.8
59.5
59.5
63.9
63.8
63.8
methylsulfonylmethane
C2 H6 O2 S
90.8
83.0
83.0
90.8
90.1
dimethyl phosphate
methylselanylmethane
65.8±0.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
methylsulfinylmethane
C2 H6 OS
81.7±1.1
80.2
73.1
73.1
80.0
79.6
79.6
ethane
C2 H6
44.2±0.2
42.2
39.7
39.7
42.2
42.2
42.2
ethanethiol
C2 H6 S
64.6±0.2
62.7
58.7
58.7
62.8
62.8
62.8
ethanol
C2 H6 O
57.0±0.3
56.5
53.0
53.0
56.7
56.8
56.8
ethane-1,2-diol
C2 H6 O2
74.4±1.5
72.1
67.7
67.7
72.3
72.6
72.6
vinylsilane
C2 H6 Si
67.9
55.3
55.3
67.8
67.9
67.9
methoxymethane
C2 H6 O
54.3
51.1
51.1
54.1
54.4
54.4
57.0±0.7
354
ethyl hydrogen sulfate
C2 H6 O4 S
109.4
107.7
107.7
115.7
dimethyl sulfite
C2 H6 O3 S
106.5
97.6
97.6
105.0
dimethyl sulfate
C2 H6 O4 S
116.1
107.3
107.3
114.8
C2 H6 ClO2 PS
129.9
122.9
122.9
129.0
ethaneselenol
C2 H6 Se
65.6
61.6
61.5
65.5
vinylgermane
C2 H6 Ge
71.7
66.6
66.9
71.8
chloro-dimethoxy-sulfanylidene-λ 5 -
110.1±1.4
105.0
phosphane
dichloro(dimethyl)silane
C2 H6 Cl2 Si
104.1±0.1
109.7
104.5
104.5
109.9
109.6
109.6
2-sulfanylethanol
C2 H6 OS
77.3±1.6
78.4
73.5
73.5
78.5
78.6
78.6
methylurea
C2 H6 N2 O
75.6±7.9
84.8
79.2
79.2
84.9
2-aminoethanol
C2 H7 NO
77.2±0.3
75.0
70.2
70.2
75.0
75.5
75.5
C2 H7 N
62.3±0.2
58.1
54.4
54.4
58.1
58.4
58.4
N-methylmethanamine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
dimethylarsine
C2 H7 As
76.3
70.5
71.3
76.6
dimethylborane
C2 H7 B
61.6
57.9
57.9
61.9
61.7
61.7
ethanamine
C2 H7 N
59.6
55.5
55.5
59.6
59.8
59.8
71.5
71.5
63.5±0.6
355
ethyl dihydrogen phosphate
C2 H7 O4 P
122.9
115.1
115.1
122.1
dimethyl hydrogen phosphate
C2 H7 O4 P
127.5
119.8
119.8
126.8
dimethyl hydrogen phosphite
C2 H7 O3 P
117.3
110.2
110.2
116.2
dimethylphosphine
C2 H7 P
71.3
66.4
66.4
71.6
ethylarsine
C2 H7 As
71.5
66.3
66.8
71.7
ethylphosphane
C2 H7 P
68.1
63.4
63.4
68.2
68.2
68.2
dimethylsilanone
C2 H7 OSi
85.7
81.4
81.4
86.1
86.0
86.0
chloro(dimethyl)silane
C2 H7 ClSi
88.3±1.8
95.3
90.2
90.2
95.5
95.3
95.3
1,2-diaminoethane
C2 H8 N2
82.9±1.7
78.3
72.9
72.9
77.9
78.7
78.7
dimethyl silane
C2 H8 Si
83.8±1.7
82.2
77.4
77.4
82.5
82.3
82.3
(2R)-1,2-dichloro-1,1,2,3,3,3-
C3 Cl2 F6
150.6
140.7
140.7
149.7
C3 Cl2 F6
150.7
140.8
140.8
149.8
1,1,2,3,3,3-hexachloroprop-1-ene
C3 Cl6
140.2
132.1
132.1
139.8
1,1,1,3,3,3-hexafluoropropan-2-one
C3 F6 O
125.7
117.2
117.2
125.0
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3hexafluoropropane
110.7±1.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
54.2
54.2
CV (J/mol K)
356
1,1,2,3,3,3-hexafluoroprop-1-ene
C3 F6
122.7±20.8
112.3
105.5
105.5
1,1,1,2,2,3,3,3-octafluoropropane
C3 F8
137.9±2.0
140.7
131.4
131.4
1,1,2-trifluoro-2-(trifluoromethoxy)ethene
C3 F6 O
116.7±2.3
116.3
116.3
3,3,3-trifluoroprop-1-yne
C3 HF3
77.7±1.6
77.3
70.5
70.5
77.2
prop-2-ynenitrile
C3 HN
56.3±1.1
53.9
50.2
50.2
54.1
1,1,1,2,3,3,3-heptafluoropropane
C3 HF7
128.2±2.6
128.1
119.3
119.3
1,1,1,3,3,3-hexafluoropropan-2-ol
C3 H2 F6 O
135.8
126.6
126.6
134.7
prop-2-ynal
C3 H2 O
54.4
50.3
50.3
54.6
54.3
54.3
3,3-difluorocyclopropene
C3 H2 F2
62.3
56.4
56.4
61.4
62.0
62.0
propanedinitrile
C3 H2 N2
63.3±1.3
63.9
60.6
60.6
63.8
1,1,1,3,3,3-hexafluoropropane
C3 H2 F6
116.3±1.5
117.0
108.5
108.5
116.2
1,1,1,2,3,3-hexafluoropropane
C3 H2 F6
116.0±1.1
116.7
108.7
108.7
115.8
C3 H2
43.6
41.5
41.5
43.2
43.5
43.5
1,1-dichloro-2-fluoroprop-1-ene
C3 H3 Cl2 F
84.7
79.5
79.5
84.4
84.5
84.5
1,3-oxazole
C3 H3 NO
52.2±0.2
50.6
44.7
44.7
50.4
50.4
50.4
prop-2-enenitrile
C3 H3 N
55.6±1.1
54.4
51.0
51.0
54.3
3,3,3-trifluoroprop-1-ene
C3 H3 F3
83.2±1.7
81.3
75.0
75.0
80.8
81.2
81.2
3-chloroprop-1-yne
C3 H3 Cl
62.4±1.3
61.7
56.3
56.3
62.1
61.4
61.4
3-fluoroprop-1-yne
C3 H3 F
57.7
52.5
52.5
57.8
57.4
57.4
1-propyn-3-ylium-1-ide
111.7
117.0
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
51.4
51.4
CV (J/mol K)
1,2-oxazole
C3 H3 NO
51.3±0.9
51.5
45.4
45.4
51.2
357
methyl 2,2,2-trichloroacetate
C3 H3 Cl3 O2
124.9
116.9
116.9
124.5
methyl 2,2,2-trifluoroacetate
C3 H3 F3 O2
109.4
102.2
102.2
108.9
acetyl cyanide
C3 H3 NO
71.1
67.1
67.1
71.0
71.1
71.1
1,3-thiazole
C3 H3 NS
58.5
52.4
52.4
58.3
58.1
58.1
1,2-selenazole
C3 H3 NSe
62.6
56.6
57.0
62.3
1,2-oxaphosphole
C3 H3 OP
60.3
54.2
54.2
59.7
59.9
59.9
1,1,1,2,2-pentafluoro-2-methoxyethane
C3 H3 F5 O
125.5
116.8
116.8
124.7
54.9
53.7
53.7
64.9
64.9
59.8±1.2
1,1,1,3,3-pentafluoropropane
C3 H3 F5
107.4±0.5
106.1
98.5
98.5
105.4
1,1,2,2,3-pentafluoropropane
C3 H3 F5
107.1±2.2
108.0
100.7
100.7
107.2
1,1,1,2,2-pentafluoropropane
C3 H3 F5
109.6±3.6
112.3
104.5
104.5
111.8
109.9
109.9
2-(difluoromethoxy)-1,1,1-trifluoroethane
C3 H3 F5 O
propa-1,2-diene radical
C3 H3
53.8
1,1-difluoroprop-1-ene
C3 H4 F2
65.0
68.1
68.1
64.6
propa-1,2-diene
C3 H4
50.8±0.2
49.4
45.6
45.6
49.1
oxetan-2-one
C3 H4 O2
63.0±0.2
60.6
55.0
55.0
60.6
60.7
60.7
oxetan-3-one
C3 H4 O2
63.3
57.3
57.3
63.2
63.4
63.4
cyclopropanone
C3 H4 O
56.0±1.1
56.6
51.0
51.0
56.5
56.7
56.7
C3 H4
44.5±0.9
43.0
38.5
38.5
42.4
43.0
43.0
cyclopropene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
60.7
CV (J/mol K)
1,3-dioxolan-2-one
C3 H4 O3
1H-imidazole
C3 H4 N2
prop-2-enal
C3 H4 O
prop-1-yne
73.3±1.5
60.9
54.3
54.3
60.6
60.7
56.0
50.1
50.1
56.0
55.8
63.0±1.3
57.5
53.9
53.9
57.5
57.4
57.4
C3 H4
52.4±1.1
51.4
47.1
47.1
52.2
51.4
51.4
1H-pyrazole
C3 H4 N2
69.9±1.4
55.5
49.7
49.7
55.5
ethenyl formate
C3 H4 O2
65.2±0.3
70.2
65.2
65.2
70.0
2,2,3,3-tetrafluoropropan-1-ol
C3 H4 F4 O
117.0
109.1
109.1
116.1
3-chloro-1,1,1-trifluoro-propane
C3 H4 ClF3
100.3
93.3
93.3
100.0
100.3
100.3
358
prop-2-yn-1-ol
55.4
70.1
70.1
117.0
C3 H4 O
64.5±1.3
66.3
60.3
60.3
66.3
66.0
66.0
(E)-1,3-dichloroprop-1-ene
C3 H4 Cl2
80.8±3.6
78.1
72.9
72.9
77.9
77.9
77.9
(Z)-1,3-dichloroprop-1-ene
C3 H4 Cl2
79.7±5.1
77.0
71.5
71.5
76.8
59.2
59.2
66.0
65.5
65.5
68.6
68.6
68.6
81.0
methoxyethyne
C3 H4 O
65.0
prop-1-yn-1-ol
C3 H4 O
68.5
4-methylthiadiazole
C3 H4 N2 S
81.8
74.2
74.2
81.3
81.0
1,2,3-trichloropropane
C3 H5 Cl3
105.1±1.3
97.6
91.0
91.0
97.5
97.6
2-bromoprop-1-ene
C3 H5 Br
69.9±1.4
69.8
65.1
65.1
69.6
2-chloroprop-1-ene
C3 H5 Cl
70.1±1.4
67.9
63.0
63.0
67.8
3-bromoprop-1-ene
C3 H5 Br
69.3±1.4
66.8
62.1
62.0
66.7
3-chloroprop-1-ene
C3 H5 Cl
66.8±1.3
65.0
60.2
60.2
64.9
67.7
67.7
64.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
62.7
CV (J/mol K)
359
(Z)-1-fluoroprop-1-ene
C3 H5 F
60.1±1.2
62.7
58.3
58.3
62.4
62.7
(E)-1-fluoroprop-1-ene
C3 H5 F
60.1±1.2
63.9
59.6
59.6
63.5
63.7
2-fluoroprop-1-ene
C3 H5 F
68.1±1.4
64.3
59.5
59.5
64.1
64.1
3-fluoroprop-1-ene
C3 H5 F
62.0±1.3
61.1
56.7
56.7
61.0
61.0
61.0
3-hydroxypropanenitrile
C3 H5 NO
76.3±1.5
77.7
73.3
73.3
77.9
78.1
78.1
ethyl cyanate
C3 H5 NO
76.2
71.4
71.4
76.0
76.2
76.2
propanenitrile
C3 H5 N
65.5±1.3
62.6
59.0
59.0
62.7
(Z)-1-chloroprop-1-ene
C3 H5 Cl
59.4±1.2
66.6
62.0
62.0
66.5
66.4
66.4
(E)-1-chloroprop-1-ene
C3 H5 Cl
63.8±1.3
57.7
52.8
52.8
57.6
57.5
57.5
(2S)-2-(chloromethyl)oxirane
C3 H5 ClO
72.7
66.4
66.4
72.5
72.6
72.6
(2R)-2-(chloromethyl)oxirane
C3 H5 ClO
72.3
66.0
66.0
72.1
72.2
72.2
C3 H5 N
68.8
62.8
62.8
69.2
68.8
68.8
4,5-dihydroisoxazole
C3 H5 NO
62.3
55.4
55.4
61.9
acrylamide
C3 H5 NO
73.7±1.5
80.5
67.3
67.3
72.4
80.5
80.5
C3 H5 ClO2
90.5±1.8
85.7
85.7
91.7
91.6
91.6
(1E)-1-bromo-1-propene
C3 H5 Br
59.7±1.2
57.4
57.4
61.5
(1Z)-1-bromo-1-propene
C3 H5 Br
66.7±1.3
55.9
55.9
53.3
51.7
51.7
53.3
53.1
53.1
90.9
85.3
85.3
90.9
prop-2-yn-1-amine
methyl 2-chloroacetate
1-propen-3-yl
1,2-dibromopropane
C3 H5
C3 H6 Br2
94.7±1.9
61.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
360
1,2-difluoropropane
C3 H6 F2
88.1±1.8
79.5
74.0
74.0
79.2
79.5
79.5
1,2-dichloropropane
C3 H6 Cl2
91.3±1.6
87.2
81.4
81.4
87.1
87.1
87.1
1,3,5-trioxane
C3 H6 O3
74.0±0.2
73.8
66.2
66.2
73.4
73.9
1,2,4-trioxane
C3 H6 O3
78.8
70.0
70.0
78.3
78.7
78.7
1,3-dichloropropane
C3 H6 Cl2
83.9
78.4
78.4
83.9
83.8
83.8
1,3-dioxolane
C3 H6 O2
63.9
57.8
57.8
63.5
63.9
63.9
propan-2-one
C3 H6 O
66.2±0.2
70.7
66.1
66.1
70.7
70.5
70.5
dimethyl carbonate
C3 H6 O3
91.5±1.8
92.9
86.7
86.7
92.8
92.9
92.9
ethyl formate
C3 H6 O2
80.9±0.4
77.6
72.5
72.5
77.6
77.6
77.6
methyl acetate
C3 H6 O2
77.3±0.6
81.7
76.3
76.3
81.6
81.5
81.5
(2R)-2-methyloxirane
C3 H6 O
62.0
56.5
56.5
61.8
61.9
61.9
oxetane
C3 H6 O
52.8±1.2
53.8
48.8
48.8
54.0
54.1
54.1
propanal
C3 H6 O
72.3±0.3
66.5
62.2
62.2
66.6
66.5
66.5
propanoic acid
C3 H6 O2
81.0±0.2
80.0
74.7
74.7
80.2
80.1
80.1
C3 H6
56.2±0.3
46.8
50.5
50.5
46.8
54.2
54.2
C3 H6 O2 S
89.6
80.3
80.3
89.6
89.0
1,3-dithiolane
C3 H6 S2
80.9
73.2
73.2
80.8
80.8
80.8
2,2-dichloropropane
C3 H6 Cl2
97.4±2.0
92.2
85.9
85.9
92.2
92.3
92.3
C3 H6 O
67.7±0.2
69.2
64.6
64.6
69.3
69.5
69.5
prop-1-ene
thiethane 1,1-dioxide
prop-2-en-1-ol
92.5±1.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
61.3
61.3
CV (J/mol K)
thiethane
C3 H6 S
dimethylcyanamide
61.3
55.3
55.3
61.3
C3 H6 N2
81.9
77.1
77.1
81.9
cyclopropanol
C3 H6 O
63.7
57.8
57.8
63.8
63.8
63.8
methoxyethene
C3 H6 O
66.4
61.4
61.4
66.1
66.3
66.3
4,5-dihydro-1H-pyrazole
C3 H6 N2
64.7
57.6
57.6
64.5
64.6
64.6
46.2
cyclopropane
60.2±0.2
68.8±1.4
361
C3 H6
47.3±1.0
46.3
41.4
41.4
46.2
46.2
1-hydroxypropan-2-one
C3 H6 O2
79.7±1.6
85.4
79.8
79.8
85.4
85.6
oxiran-2-ylmethanol
C3 H6 O2
77.0±1.6
77.0
70.7
70.7
76.9
77.1
dichloro-ethenyl-methylsilane
C3 H6 Cl2 Si
108.4±2.2
120.8
114.7
114.7
120.7
120.6
1,3-dichloropropan-2-ol
C3 H6 Cl2 O
103.9±2.1
95.4
95.4
102.1
102.3
102.3
2,3-dichloropropan-1-ol
C3 H6 Cl2 O
102.9±2.1
96.4
96.4
2-methyloxirane
C3 H6 O
64.3±0.2
62.0
56.5
56.5
61.8
61.9
61.9
1-bromopropane
C3 H7 Br
78.0±0.6
74.8
70.2
70.1
74.9
1-chloropropane
C3 H7 Cl
76.0±0.4
73.1
68.3
68.3
73.1
73.0
73.0
1-fluoropropane
C3 H7 F
73.8±1.5
68.8
64.0
64.0
68.7
68.8
68.8
2-bromopropane
C3 H7 Br
80.6±0.2
77.5
72.6
72.6
77.5
2-chloropropane
C3 H7 Cl
79.1±0.3
75.8
70.7
70.7
75.8
75.8
75.8
2-fluoropropane
C3 H7 F
75.0±1.5
72.2
67.2
67.2
72.2
72.2
72.2
2-nitropropane
C3 H7 NO2
94.8±1.9
95.8
88.9
88.9
96.1
96.0
96.0
77.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
alanine
C3 H7 NO2
97.3
91.4
91.4
97.6
97.8
prop-2-en-1-amine
C3 H7 N
78.9±0.2
72.0
66.7
66.7
71.9
72.1
72.1
cyclopropanamine
C3 H7 N
80.5±0.2
66.7
60.2
60.2
66.6
66.7
66.7
118.7
112.0
112.0
118.9
L-cysteine
C3 H7 NO2 S
propan-2-yl nitrate
C3 H7 NO3
112.3±2.3
110.3
100.8
100.8
110.0
N-methylacetamide
C3 H7 NO
67.7±1.4
87.5
83.5
83.5
87.7
N-methylethanimine
C3 H7 N
72.0
67.7
67.7
72.0
72.0
72.0
68.1
63.3
63.3
68.0
68.1
68.1
65.1
65.1
N,N-dimethylformamide
C3 H7 NO
86.4±1.8
362
propan-2-imine
C3 H7 N
72.6
67.7
67.7
72.5
(2R)-2-methylaziridine
C3 H7 N
65.1
59.1
59.1
65.1
C3 H7 NO2 Se
120.7
114.2
113.8
120.8
(2S)-2-amino-3-hydroxy-propanoic acid
C3 H7 NO3
108.7
102.8
102.8
108.8
3-chloropropan-1-ol
C3 H7 ClO
87.9
82.4
82.4
88.1
88.1
88.1
1-chloro-2-methoxyethane
C3 H7 ClO
86.2
80.7
80.7
86.0
86.2
86.2
(2S)-2-chloropropan-1-ol
C3 H7 ClO
91.8
85.9
85.9
91.7
91.9
1-nitropropane
C3 H7 NO2
92.9
77.6
77.6
93.0
92.6
N,N-dimethylthioformamide
C3 H7 NS
79.9
74.7
74.7
71.4
propanamide
C3 H7 NO
89.1
76.1
76.1
73.4
C3 H7 NO5 P−
162.9
151.4
151.4
162.4
(2R)-2-amino-3-λ 1 -selanylpropanoic acid
N-(phosphonomethyl)glycine
94.5±1.0
81.5
92.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
3-chloropropane-1,2-diol
C3 H7 ClO2
1-chloropropan-2-ol
prop-2-ylium
105.7±2.1
104.2
97.9
97.9
104.4
104.9
C3 H7 ClO
90.8
84.7
84.7
90.9
90.9
90.9
C3 H7
65.9
61.7
61.7
363
propane-1,2,3-triol
C3 H8 O3
106.6±0.5
101.7
96.2
96.2
100.8
103.2
103.2
propane-1,3-diol
C3 H8 O2
91.8±0.8
91.3
86.1
86.1
91.8
92.3
92.3
propan-1-ol
C3 H8 O
77.2±0.2
77.0
72.1
72.1
77.2
77.2
77.2
propane-2-thiol
C3 H8 S
87.8±0.2
85.8
80.1
80.1
85.9
85.8
85.8
propan-2-ol
C3 H8 O
81.1±0.3
79.5
74.2
74.2
79.8
79.8
dimethoxymethane
C3 H8 O2
83.2±0.3
87.4
81.1
81.1
86.9
87.3
87.3
methoxyethane
C3 H8 O
84.7±0.6
75.0
70.1
70.1
74.9
75.1
75.1
C3 H8
65.3±1.3
62.0
57.9
57.9
62.0
62.0
62.0
2-methoxyethanol
C3 H8 O2
91.5±1.8
90.3
84.4
84.4
90.0
90.4
propane-1-thiol
C3 H8 S
86.6±0.2
83.3
77.8
77.8
83.4
propane-1,2-diol
C3 H8 O2
93.7±0.3
92.3
86.6
86.6
92.5
(2S)-propane-1,2-diol
C3 H8 O2
91.4±1.8
92.3
86.6
86.6
92.5
(2R)-propane-1,2-diol
C3 H8 O2
91.4±1.8
92.3
86.6
86.6
92.5
methylsulfanylethane
C3 H8 S
86.8±0.2
84.2
78.4
78.4
84.3
C3 H8 NO5 P
172.9
161.3
161.3
172.7
C3 H8 Se
88.1
82.9
82.5
88.2
propane
N-(phosphonomethyl)glycine
methylselanylethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
1,3-dimethylurea
C3 H8 N2 O
364
100.4
94.7
94.7
100.3
100.6
(2R)-1-aminopropan-2-ol
C3 H9 NO
97.7±3.6
96.9
90.3
90.3
97.1
97.5
chloro(trimethyl)silane
C3 H9 ClSi
124.8±0.1
123.3
117.1
117.1
123.8
123.5
123.5
N-methylethanamine
C3 H9 N
83.7±1.7
78.7
73.4
73.4
78.7
78.9
78.9
propan-1-amine
C3 H9 N
84.3±2.4
80.3
74.9
74.9
80.2
80.5
propan-2-amine
C3 H9 N
89.3±0.2
82.6
76.7
76.7
82.7
trimethylborane
C3 H9 B
80.7±1.6
78.5
73.5
73.5
79.0
trimethyl phosphate
C3 H9 O4 P
137.8±2.8
139.1
130.6
130.6
138.3
trimethylphosphine
C3 H9 P
97.5
90.9
90.9
97.8
97.7
N,N-dimethylmethanamine
C3 H9 N
79.0
73.6
73.6
78.9
79.1
C3 H9 O3 P
135.6
127.1
127.1
135.0
isopropylphosphine
C3 H9 P
90.8
84.5
84.5
90.9
trimethylarsine
C3 H9 As
96.1
97.2
104.0
3-aminopropan-1-ol
C3 H9 NO
98.7±2.0
94.9
88.7
88.7
trimethylalumane
C3 H9 Al
91.1±1.8
97.0
91.8
91.8
97.5
trimethylsilane
C3 H10 Si
108.8±1.1
109.0
103.0
103.0
109.5
1-propaneammonium
C3 H10 N+
82.0
76.6
76.6
82.1
propane-1,3-diamine
C3 H10 N2
97.9
91.2
91.2
97.9
146.5
137.4
137.4
146.7
(methoxy-methyl-phosphoryl)oxymethane
methyl-phosphonic-acid-bis-dimethylamide
C3 H11 N2 OP
83.5±1.7
106.4±0.2
82.8
90.9
95.3
95.3
97.4
97.4
82.0
98.3
98.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
1,1,2,3,4,4-hexachlorobuta-1,3-diene
C4 Cl6
1,1,2,3,4,4-hexafluorobuta-1,3-diene
C4 F6
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
C4 F8
1,1,2,2,3,3,4,4-octafluorocyclobutane
365
150.9
143.2
143.2
150.7
127.6
120.7
120.7
127.1
88.5±1.8
153.9
144.3
144.3
153.0
C4 F8
150.0±2.8
151.6
141.4
141.4
151.5
2,3,4,5-tetrachlorothiophene
C4 Cl4 S
111.2±2.2
125.9
119.1
(Z)-but-2-enedinitrile
C4 H2 N2
73.4±1.5
76.0
72.0
72.0
75.9
76.3
76.3
(E)-but-2-enedinitrile
C4 H2 N2
77.0
73.2
73.2
76.9
77.2
77.2
furan-2,5-dione
C4 H2 O3
103.2±0.5
77.8
70.8
70.8
77.3
77.3
77.3
C4 H2
65.4±1.3
62.9
53.7
53.7
64.1
62.6
62.6
73.1
64.7
64.7
72.9
72.8
72.8
1,3-butadiyne
1,4-dioxine
but-1-en-3-yne
152.7±3.1
C4 H4 O2
C4 H4
64.9±1.3
62.8
57.1
57.1
63.3
62.6
62.6
4-methylideneoxetan-2-one
C4 H4 O2
78.2±2.9
77.7
70.4
70.4
77.5
77.6
77.6
cyclobutane-1,3-dione
C4 H4 O2
81.8
74.0
74.0
81.8
81.9
81.9
cyclobutane-1,2-dione
C4 H4 O2
79.9
72.6
72.6
79.7
80.0
80.0
furan
C4 H4 O
55.8
49.2
49.2
55.9
58.7
52.8
52.8
58.0
58.5
58.5
3-methylidenecyclopropene
57.1±1.2
C4 H4
pyridazine
C4 H4 N2
72.5±1.5
65.1
58.4
58.4
64.8
64.7
64.7
pyrimidine
C4 H4 N2
57.2±1.2
63.5
57.3
57.3
63.3
63.3
63.3
butanedinitrile
C4 H4 N2
85.7±1.7
83.6
78.8
78.8
83.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
63.1
63.1
CV (J/mol K)
thiophene
63.5
56.9
56.9
63.2
C4 H4 N2 O2
97.5
89.9
89.9
97.5
2H-furan-5-one
C4 H4 O2
70.3
63.6
63.6
69.9
69.9
cyclobutadiene
C4 H4
55.0
55.3
54.9
54.9
C4 H4 N2 O2
94.8
85.4
85.4
93.8
94.0
94.0
1H-pyrimidine-2,4-dione
4-oxidopyrazin-1-ium 1-oxide
C4 H4 S
64.5±1.3
97.3
366
pyrazine
C4 H4 N2
78.9±1.6
63.7
57.4
57.4
63.4
63.4
63.4
oxolane-2,5-dione
C4 H4 O3
106.8±2.1
85.6
78.0
78.0
85.3
85.3
85.3
but-3-yn-2-one
C4 H4 O
77.9
72.2
72.2
78.4
77.9
77.9
2-methylprop-2-enenitrile
C4 H5 N
77.2
72.4
72.4
77.2
77.2
77.2
82.9±1.7
2-methyl-1,3-oxazole
C4 H5 NO
76.1
69.3
69.3
75.9
75.9
75.9
4-methyl-1,2-oxazole
C4 H5 NO
68.5
61.5
61.5
68.1
68.4
68.4
4-methyl-1,3-oxazole
C4 H5 NO
76.0
69.1
69.1
75.8
75.8
75.8
5-methyl-1,3-oxazole
C4 H5 NO
75.7
68.9
68.9
75.4
75.5
75.5
(2S)-2-aminosuccinate
C4 H5 NO4− −
106.8
6-amino-1H-pyrimidin-2-one
112.3
C4 H5 N3 O
107.0
98.6
98.6
106.4
isocyanocyclopropane
C4 H5 N
71.0
65.3
65.3
70.7
1H-pyrrole
C4 H5 N
62.1
55.3
55.3
62.0
C4 H5 Cl3 O2
145.0
135.6
135.6
144.7
C4 H5 N
69.2
63.5
63.5
69.2
ethyl 2,2,2-trichloroacetate
cyclopropanecarbonitrile
63.2±0.2
61.7
61.7
69.2
69.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
4-pyrimidinamine
C4 H5 N3
88.7
81.0
81.0
88.0
88.5
pyrrolidine-2,5-dione
C4 H5 NO2
111.9±2.2
89.1
82.1
82.1
89.3
89.1
(2E)-2-butenenitrile
C4 H5 N
77.0±1.8
75.8
71.2
71.2
75.7
75.8
75.8
(2Z)-2-butenenitrile
C4 H5 N
75.5±1.5
75.8
71.2
71.2
75.7
75.8
75.8
buta-1,2-diene
C4 H6
71.3±0.2
70.1
65.0
65.0
69.8
70.0
70.0
buta-1,3-diene
C4 H6
71.3±0.3
66.0
60.9
60.9
65.8
65.7
65.7
but-1-yne
C4 H6
73.0±1.5
70.8
65.0
65.0
71.6
70.8
70.8
78.4
78.4
367
1-methylimidazole
C4 H6 N2
78.7
71.4
71.4
78.6
2,3-dihydro-1,4-dioxin
C4 H6 O2
77.2
69.4
69.4
77.1
2,3-dihydrofuran
C4 H6 O
65.3
58.5
58.5
65.1
65.2
65.2
2,3-dihydrothiophene
C4 H6 S
65.1
57.8
57.8
64.8
64.8
64.8
2,5-dihydrofuran
C4 H6 O
65.1
58.4
58.4
64.7
64.9
64.9
2,5-dihydrothiophene
C4 H6 S
73.0
65.8
65.8
72.9
72.8
72.8
2-methylprop-2-enal
C4 H6 O
80.9
75.7
75.7
80.9
81.0
81.0
3,6-dihydrodioxine
C4 H6 O2
79.8
70.8
70.8
79.5
79.5
79.5
1-methoxypropa-1,2-diene
C4 H6 O
acetyl acetate
C4 H6 O3
96.8±4.1
110.5
103.0
103.0
110.4
cyclobutanone
C4 H6 O
66.0±1.3
63.2
64.7
64.7
63.2
71.5
71.5
C4 H6
56.1±1.1
55.6
49.6
49.6
55.3
55.5
55.5
cyclobutene
67.2±1.4
67.3±1.4
81.3±7.5
83.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
ethenoxyethene
C4 H6 O
ethenylsulfanylethene
C4 H6 S
2-methyl-2-propenoic acid
C4 H6 O2
methyl prop-2-enoate
368
81.8
75.1
75.1
81.3
81.4
81.4
89.3
81.9
81.9
73.3
89.7
89.7
90.7±3.3
94.4
87.8
87.8
94.3
94.3
94.3
C4 H6 O2
91.0±0.3
92.6
86.2
86.2
92.4
92.5
92.5
(E)-but-2-enal
C4 H6 O
85.7±0.2
72.1
67.4
67.4
72.0
71.9
71.9
(E)-but-2-enoic acid
C4 H6 O2
95.3±4.0
86.1
80.0
80.0
86.0
(Z)-but-2-enoic acid
C4 H6 O2
100.2±2.0
94.6
88.3
88.3
94.0
94.3
94.3
ethenyl acetate
C4 H6 O2
90.8±0.2
94.8
88.0
88.0
94.7
94.6
1-methylpyrazole
C4 H6 N2
70.2
71.2
71.2
70.0
(4R)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
92.6
84.4
84.4
92.5
92.6
(4S)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
92.9
84.9
84.9
92.8
92.9
butane-2,3-dione
C4 H6 O2
98.6
92.2
92.2
98.6
98.5
oxolan-2-one
C4 H6 O2
78.2±0.7
77.4
70.4
70.4
77.3
2-methylprop-1-en-1-one
C4 H6 O
86.8±1.7
83.3
78.6
78.6
83.2
83.3
83.3
4-methyloxetan-2-one
C4 H6 O2
79.8±1.6
84.4
77.2
77.2
84.4
84.5
84.5
C4 H6
69.5±1.4
64.7
60.1
60.1
73.0
64.4
64.4
81.1
74.3
74.3
80.9
80.9
99.7
92.7
92.7
99.6
99.6
94.7
94.7
2-butyne
78.2±1.6
5-methyl-1H-imidazole
C4 H6 N2
3,4-dichlorobut-1-ene
C4 H6 Cl2
105.7±0.2
1,3-dichlorobut-2-ene
C4 H6 Cl2
105.3±2.1
101.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
(E)-1,4-dichlorobut-2-ene
C4 H6 Cl2
102.8±2.7
98.2
91.5
91.5
98.1
98.0
2-isocyanopropane
C4 H7 N
89.1±1.8
86.8
81.7
81.7
86.8
86.8
86.8
2-methylpropanenitrile
C4 H7 N
90.9±1.8
85.4
80.2
80.2
85.6
85.5
85.5
136.0
127.6
127.6
136.2
83.0
78.0
78.0
83.1
(2S)-2-aminobutanedioic acid
butanenitrile
C4 H7 NO4
C4 H7 N
90.2±1.8
4-chlorobutanoic acid
C4 H7 ClO2
112.8
105.3
105.3
112.5
3-chlorobutanoic acid
C4 H7 ClO2
115.6
108.0
108.0
115.3
2-chlorobutanoic acid
C4 H7 ClO2
114.4
106.9
106.9
114.4
369
3-methoxypropanenitrile
C4 H7 NO
98.7±2.0
95.9
89.9
89.9
95.7
pyrrolidin-2-one
C4 H7 NO
80.0±0.2
82.7
75.7
75.7
82.8
3-methyl-1,3-oxazolidin-2-one
C4 H7 NO2
96.5
88.9
88.9
96.4
ethyl chloroacetate
C4 H7 ClO2
113.1
105.5
105.5
113.1
C4 H7 NO
91.7
85.4
85.4
2,5-dihydro-1H-pyrrole
C4 H7 N
69.4
62.2
2-pyrrolidinethione
C4 H7 NS
86.4
(1E)-1-fluoro-1-butene
C4 H7 F
76.2
(1Z)-1-fluoro-1-butene
C4 H7 F
74.8
(1E)-1-chloro-1-butene
C4 H7 Cl
88.1±1.8
79.9
74.0
74.0
(1Z)-1-chloro-1-butene
C4 H7 Cl
88.1±1.8
78.6
72.4
72.4
(NE)-N-ethylideneacetamide
112.1±2.3
114.1
82.7
82.7
91.8
91.7
91.7
62.2
69.1
69.2
69.2
79.3
79.3
86.3
70.4
70.4
76.0
76.1
76.1
74.6
74.7
74.7
78.6
78.4
78.4
86.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
(1E)-1-bromo-1-butene
C4 H7 Br
81.6
75.9
75.9
81.6
(1Z)-1-bromo-1-butene
C4 H7 Br
80.5
74.4
74.4
80.4
2-ethyloxirane
C4 H8 O
88.0±1.5
82.1
75.2
75.2
82.0
82.0
1,3-dioxane
C4 H8 O2
81.2±1.6
81.9
73.8
73.8
81.6
81.8
1,3-dithiane
C4 H8 S2
101.2
92.0
92.0
101.3
101.2
1,4-dichlorobutane
C4 H8 Cl2
111.3±2.2
104.3
97.4
97.4
104.3
104.3
1,4-dioxane
C4 H8 O2
83.9±0.2
84.3
76.5
76.5
84.1
84.2
1,4-oxathiane
C4 H8 OS
92.6
84.0
84.0
92.5
370
but-1-ene
C4 H8
77.3±0.2
74.3
68.9
68.9
74.3
74.2
74.2
butan-2-one
C4 H8 O
94.4±0.9
90.8
84.7
84.7
90.9
90.7
90.7
2-methylpropanoic acid
C4 H8 O2
95.8±0.3
102.6
95.7
95.7
102.8
102.6
102.6
3-methylthietane
C4 H8 S
84.8
77.4
77.4
84.9
84.8
(2S)-2,4-diamino-4-oxo-butanoic acid
C4 H8 N2 O3
146.5
138.0
138.0
146.1
1-chloro-2-(2-chloroethoxy)ethane
C4 H8 Cl2 O
121.5±2.4
118.0
110.2
110.2
117.8
butanal
C4 H8 O
96.0±1.8
86.4
80.6
80.6
86.5
butanoic acid
C4 H8 O2
107.1±0.3
100.4
93.7
93.7
100.5
(Z)-but-2-en-1-ol
C4 H8 O
93.0±1.9
90.1
84.2
84.2
90.2
(Z)-but-2-ene
C4 H8
71.9±0.2
76.2
71.1
71.1
ethyl acetate
C4 H8 O2
107.4±2.5
93.8
87.1
87.1
100.4
100.4
76.1
76.1
76.1
93.8
93.7
93.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
371
ethoxyethene
C4 H8 O
89.5±1.8
80.8
74.1
74.1
89.0
88.9
88.9
2-methylpropanal
C4 H8 O
90.8±0.6
89.3
83.4
83.4
89.4
89.2
89.2
methylcyclopropane
C4 H8
73.9±1.5
69.1
62.8
62.8
69.0
69.0
69.0
2-methylprop-1-ene
C4 H8
79.8±0.2
77.0
71.5
71.5
76.8
propyl formate
C4 H8 O2
101.7±0.3
98.0
91.6
91.6
98.0
tetrahydrothiophene 1,1-dioxide
C4 H8 O2 S
108.6±2.2
106.6
96.2
96.2
106.7
oxolane
C4 H8 O
68.2±0.2
71.1
64.2
64.2
71.0
(E)-but-2-ene-1,4-diol
C4 H8 O2
101.8±2.0
99.6
99.6
106.5
(Z)-but-2-ene-1,4-diol
C4 H8 O2
95.6±1.9
106.0
82.8
82.8
105.9
(E)-but-2-en-1-ol
C4 H8 O
91.5±1.8
90.6
84.8
84.8
90.7
methyl propanoate
C4 H8 O2
103.0±2.1
101.9
95.1
95.1
101.9
3-aminobutyronitrile
C4 H8 N2
103.8
96.9
96.9
103.8
thiolane
C4 H8 S
78.9
71.5
71.5
78.9
83.0±0.8
76.8
78.9
thiolane 1-oxide
C4 H8 OS
95.9
78.1
78.1
95.8
2-methoxy-1,3-dioxolane
C4 H8 O3
100.5
91.2
91.2
100.0
cyclobutanol
C4 H8 O
86.1±1.7
79.9
72.6
72.6
79.9
80.1
but-3-en-2-ol
C4 H8 O
72.9±1.5
92.4
85.8
85.8
92.5
92.6
cyclobutane
C4 H8
62.3±0.2
61.5
55.3
55.3
61.5
(E)-2-butene
C4 H8
79.4±0.2
76.7
71.7
71.7
76.6
78.9
61.5
76.6
76.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
86.7
86.6
86.6
CV (J/mol K)
2,2-dimethyloxirane
C4 H8 O
2-methyl-1,3-dioxolane
C4 H8 O2
1-bromobutane
C4 H9 Br
1-chloro-2-methylpropane
372
86.8
79.7
79.7
88.0
80.0
80.0
102.6±1.5
95.2
89.1
89.0
95.2
C4 H9 Cl
100.3±2.8
95.9
89.4
89.4
96.0
95.9
95.9
1-chlorobutane
C4 H9 Cl
101.6±1.5
93.4
87.2
87.2
93.4
93.3
93.3
2-bromo-2-methylpropane
C4 H9 Br
108.2±2.2
102.3
95.6
95.6
102.4
2-bromobutane
C4 H9 Br
104.4±2.1
98.2
91.9
91.9
98.2
2-chloro-2-methylpropane
C4 H9 Cl
104.4±1.1
100.7
93.8
93.8
100.8
(2R)-2-chlorobutane
C4 H9 Cl
103.8±0.2
90.0
90.0
morpholine
C4 H9 NO
108.0±0.6
86.0
77.5
77.5
85.8
N-methylpropanamide
C4 H9 NO
99.0
92.2
92.2
98.9
74.2
66.9
66.9
74.2
pyrrolidine
C4 H9 N
89.7±1.8
72.8±0.2
88.1
(2S,3R)-2-amino-3-hydroxybutanoic acid
C4 H9 NO3
132.4
124.5
124.5
132.5
N-ethylacetamide
C4 H9 NO
107.2
100.1
100.1
107.2
3-chlorobutan-1-ol
C4 H9 ClO
111.3
104.2
104.2
111.5
2-chlorobutan-1-ol
C4 H9 ClO
111.4
104.3
104.3
111.5
1-chloro-2-ethoxyethane
C4 H9 ClO
106.9
99.8
99.8
106.8
97.7
91.3
91.3
97.8
97.8
91.4
91.5
97.8
1-bromo-2-methylpropane
C4 H9 Br
(2S)-2-bromobutane
C4 H9 Br
103.0±2.1
86.0
98.9
111.6
106.9
106.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
(2R)-2-bromobutane
C4 H9 Br
98.2
91.9
91.9
98.2
butanamide
C4 H9 NO
109.2
102.6
102.6
109.6
2-methyl-2-nitropropane
C4 H9 NO2
118.5±2.4
120.9
111.6
111.6
121.2
121.0
N,N-dimethylacetamide
C4 H9 NO
101.9±2.0
108.1
93.1
93.1
107.8
108.1
C4 H9 F
101.0±2.0
97.6
90.5
90.5
97.6
97.4
1,2-dimethoxyethane
C4 H10 O2
113.9±2.3
108.6
101.7
101.7
108.3
108.8
butane-1,4-diol
C4 H10 O2
114.8±0.8
112.2
105.2
105.2
112.5
112.7
butane-1-thiol
C4 H10 S
111.1±1.7
103.6
96.8
96.8
103.6
103.6
butan-1-ol
C4 H10 O
99.6±0.2
97.3
91.0
91.0
97.4
97.5
2-methylpropan-1-ol
C4 H10 O
102.9±2.1
99.4
93.0
93.0
99.7
99.9
2-methylpropane-2-thiol
C4 H10 S
114.1±1.7
110.5
102.8
102.8
110.6
110.5
(3R)-butane-1,3-diol
C4 H10 O2
114.6±2.3
114.4
106.8
106.8
114.9
(3S)-butane-1,3-diol
C4 H10 O2
114.6±2.3
114.4
106.8
106.8
114.9
C4 H10
90.2±0.2
82.4
76.8
76.8
82.4
(2-hydroxyethoxy)ethan-2-ol
C4 H10 O3
126.3±0.8
126.5
118.5
118.5
126.6
ethylsulfanylethane
C4 H10 S
108.4±0.4
104.4
97.4
97.4
104.6
2-methylpropane
C4 H10
88.4±0.2
84.6
78.8
78.8
C4 H10 O
104.4±1.9
98.8
91.9
91.9
98.7
77.2
69.7
69.7
77.2
2-fluoro-2-methylpropane
373
butane
2-methoxypropane
pyrrolidin-1-ium
C4 H10 N+
97.4
103.6
82.4
104.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
95.5
95.5
118.0
118.0
CV (J/mol K)
2-ethoxyethanol
C4 H10 O2
112.6±2.3
110.7
103.7
103.7
110.8
1-methoxypropane
C4 H10 O
104.2±0.2
95.4
89.2
89.2
95.3
2-(2-hydroxyethylsulfanyl)ethanol
C4 H10 O2 S
135.0±2.7
135.0
126.2
126.2
135.3
trimethoxymethane
C4 H10 O3
124.7
116.0
116.0
124.2
butane-1,4-dithiol
C4 H10 S2
124.9
116.8
116.8
124.9
C4 H10 ClO3 P
165.3
154.9
154.9
164.8
1-[chloro(ethoxy)phosphoryl]oxyethane
diethyl sulfate
374
C4 H10 O4 S
129.7±2.6
157.3
145.5
145.5
156.2
(2S)-butane-2-thiol
C4 H10 S
109.9±2.1
106.5
99.2
99.2
106.4
ethyldisulfanylethane
C4 H10 S2
133.2±0.3
118.0
109.9
109.9
118.0
147.6
136.0
136.0
146.4
diethyl sulfite
C4 H10 O3 S
butane-2,3-diol
C4 H10 O2
116.3±3.0
118.5
110.5
110.5
118.6
(2R,3R)-butane-2,3-diol
C4 H10 O2
114.6±2.3
118.5
110.7
110.7
118.8
(2S,3S)-butane-2,3-diol
C4 H10 O2
114.6±2.3
118.5
110.7
110.7
118.8
119.2
(2R,3S)-butane-2,3-diol
C4 H10 O2
114.6±2.3
118.5
110.8
110.8
118.9
119.2
(2R)-butan-2-ol
C4 H10 O
105.3±2.1
100.2
93.3
93.3
100.3
100.4
(2S)-butan-2-ol
C4 H10 O
105.3±2.1
100.0
93.4
93.4
100.4
butane-1,2-diol
C4 H10 O2
116.5±2.3
115.8
108.7
108.7
116.0
(2S)-butane-1,2-diol
C4 H10 O2
113.1
105.9
105.9
113.4
(2R)-butane-1,2-diol
C4 H10 O2
112.5
105.3
105.3
112.7
100.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
95.8
95.8
114.5
114.5
CV (J/mol K)
ethoxyethane
C4 H10 O
110.3±1.4
95.7
89.2
89.2
95.8
2-methylpropan-2-ol
C4 H10 O
105.4±0.2
104.5
97.0
97.0
105.0
2-hydroperoxy-2-methylpropane
C4 H10 O2
124.2±2.5
114.5
105.6
105.6
114.6
1,1-dimethoxyethane
C4 H10 O2
111.9
104.2
104.2
111.7
2-methylpropane-1-thiol
C4 H10 S
111.9±1.9
99.1
99.1
2-methylsulfanylpropane
C4 H10 S
110.1±1.8
107.5
100.1
100.1
107.6
C4 H11 NO2
133.0±0.8
128.8
120.0
120.0
128.6
N-ethylethanamine
C4 H11 N
109.3±2.2
99.2
92.4
92.4
99.3
2-methylpropan-1-amine
C4 H11 N
107.9±2.2
102.8
95.3
95.3
102.7
butan-1-amine
C4 H11 N
111.2±2.2
100.6
93.7
93.7
100.5
(2S)-butan-2-amine
C4 H11 N
107.7±2.9
102.9
95.5
95.5
103.0
2-methylpropan-2-amine
C4 H11 N
112.1±0.7
107.1
99.1
99.1
107.4
2-aminobutan-1-ol
C4 H11 NO
117.5±0.2
117.9
110.0
110.0
118.0
diethyl hydrogen phosphate
C4 H11 O4 P
168.4
157.6
157.6
167.9
tert-butylphosphine
C4 H11 P
115.4
107.2
107.2
115.6
tert-butylarsine
C4 H11 As
118.9
109.8
110.8
119.1
diethylarsine
C4 H11 As
116.3
108.2
108.7
116.5
diethylphosphine
C4 H11 P
111.6
103.9
103.9
111.9
115.1
107.5
107.5
115.1
2-(2-hydroxyethylamino)ethanol
375
2-(dimethylamino)ethanol
C4 H11 NO
117.5±2.4
106.3
107.5
107.5
100.8
100.8
115.5
111.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
tetramethylammonium
C4 H12 N+
104.5
96.5
96.5
104.3
tetramethylphosphonium
C4 H12 P+
127.2
119.4
119.4
127.9
172.4
172.4
180.3
tetramethoxysilane
C4 H12 O4 Si
tetramethylalumanuide
C4 H12 Al−
155.2
148.1
148.1
tetramethylborate
C4 H12 B−
126.8
119.7
119.7
127.4
C4 H12 FN2 OP
172.7
162.1
162.1
171.7
137.0
129.9
129.9
137.8
101.4
94.7
94.7
101.5
N-[dimethylamino(fluoro)phosphoryl]-N-
168.7±3.4
methylmethanamine
376
tetramethylsilane
C4 H12 Si
N-methyl-1-propanaminium
C4 H12 N+
2-(2-aminoethylamino)ethanol
C4 H12 N2 O
136.7±2.7
132.8
123.7
123.7
132.8
C4 H13 N3
144.0±2.9
135.9
126.2
126.2
135.7
128.1
121.1
121.1
127.7
157.8
149.0
149.0
157.4
N-(2-aminoethyl)ethane-1,2-diamine
2,3,4,5,6-pentafluoropyridine
C5 F5 N
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
C5 Cl6
136.3±1.6
166.4±3.3
thiophene-2-carbonitrile
C5 H3 NS
87.9
81.2
81.2
87.7
87.7
87.7
thiophene-3-carbonitrile
C5 H3 NS
88.2
81.3
81.3
88.0
88.0
88.0
2,6-difluoropyridine
C5 H3 F2 N
91.1
83.5
83.5
90.6
90.6
90.6
80.3
71.3
71.3
81.1
80.3
penta-1,3-diyne
C5 H4
84.0±1.7
2,4-cyclopentadien-1-one
C5 H4 O
73.0
65.9
65.9
72.7
72.7
3-fluoropyridine
C5 H4 FN
79.9
72.8
72.8
79.4
79.5
72.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
377
4-chloropyridine
C5 H4 ClN
83.5
76.5
76.5
83.2
83.1
pyran-4-one
C5 H4 O2
81.9
74.7
74.7
81.6
81.5
pyran-4-thione
C5 H4 OS
85.4
78.4
78.4
85.0
85.1
thiopyran-4-thione
C5 H4 S2
94.0
86.8
86.8
93.4
93.4
furan-2-carbaldehyde
C5 H4 O2
83.3
76.6
76.6
83.2
2-fluoropyridine
C5 H4 FN
79.3
72.2
72.2
78.9
2-bromopyridine
C5 H4 BrN
85.7
78.7
78.9
85.5
3-chloropyridine
C5 H4 ClN
83.7
76.8
76.8
83.4
3-bromopyridine
C5 H4 BrN
85.5
78.6
78.8
85.2
2-chloropyridine
C5 H4 ClN
83.7
76.7
76.7
cyclopent-4-ene-1,3-dione
C5 H4 O2
86.7
79.6
3-methylfuran-2,5-dione
C5 H4 O3
102.8
7H-purin-6-amine
C5 H5 N5
C5 H5 N5 O
2-amino-3,7-dihydropurin-6-one
pyridine
C5 H5 N
90.0±0.4
98.2±2.0
69.6±0.5
81.5
78.9
83.4
83.4
83.5
83.4
83.4
79.6
86.7
86.5
95.0
95.0
102.4
102.3
112.7
103.3
103.3
112.5
131.8
120.9
120.9
131.5
67.6
60.9
60.9
67.3
67.3
67.3
85.3
79.3
79.3
85.2
85.0
85.0
65.2
65.2
1,2,3-pentatriene
C5 H6
cyclopenta-1,3-diene
C5 H6
67.1±1.4
65.4
58.4
58.4
65.3
1-penten-3-yne
C5 H6
83.6±1.7
84.4
78.6
78.6
84.3
2-methylbut-1-en-3-yne
C5 H6
87.6±1.8
78.0
70.6
70.6
78.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
80.8
CV (J/mol K)
2-methylfuran
C5 H6 O
2-methylpyrimidine
C5 H6 N2
2-methylthiophene
C5 H6 S
3-methylfuran
81.4±1.6
378
81.0
73.5
73.5
81.1
80.8
81.1
73.7
73.7
81.0
89.2
87.0±0.2
88.8
81.3
81.3
88.5
88.4
88.4
C5 H6 O
81.8±1.6
81.1
73.5
73.5
81.1
80.8
80.8
3-methylthiophene
C5 H6 S
87.5±0.2
88.9
81.2
81.2
88.6
88.4
88.4
4H-pyran
C5 H6 O
76.9
69.1
69.1
76.6
76.7
76.7
5-methylpyrimidine
C5 H6 N2
80.7
81.9
81.9
80.5
80.5
(Z)-pent-3-en-1-yne
C5 H6
76.5
69.5
69.5
77.0
76.4
96.7
88.5
88.5
96.6
96.6
88.0
79.5
79.5
87.9
87.9
87.9
70.2
70.2
77.5
77.5
88.8±1.8
5-methyl-3H-furan-2-one
C5 H6 O2
furan-2-ylmethanol
C5 H6 O2
pyridinium
C5 H6 N+
70.5
63.8
63.8
70.4
C5 H6 N2 O2
114.2
105.7
105.7
114.1
77.7
70.8
70.8
78.3
5-methyl-1H-pyrimidine-2,4-dione
(E)-pent-3-en-1-yne
C5 H6
111.0±2.2
94.2±1.9
76.4
furan-2-ylmethanethiol
C5 H6 OS
101.9
92.9
92.9
102.1
ethyl prop-2-ynoate
C5 H6 O2
110.2
102.2
102.2
110.5
cyclopent-3-en-1-one
C5 H6 O
78.8
71.8
71.8
78.8
78.6
78.6
cyclopent-2-en-1-one
C5 H6 O
78.8
71.8
71.8
78.8
78.6
78.6
83.1
75.9
75.9
83.8
99.9
94.0
94.0
99.7
99.8
99.8
1-penten-4-yne
3-methylbut-2-enenitrile
C5 H6
C5 H7 N
85.9±1.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
cyclobutanecarbonitrile
C5 H7 N
85.3
78.2
78.2
85.4
1-methylpyrrole
C5 H7 N
82.5±0.2
76.1
68.0
68.0
76.3
75.8
75.8
C5 H7 NO2
117.4±2.4
123.7
115.9
115.9
123.7
123.8
123.8
pent-1-yne
C5 H8
99.3±2.0
91.3
84.1
84.1
92.1
2-methylbuta-1,3-diene
C5 H8
94.3±0.2
88.5
81.7
81.7
88.2
88.2
88.2
3,3-dimethylcyclopropene
C5 H8
91.4
83.8
83.8
90.9
91.3
91.3
3,4-dihydro-2H-pyran
C5 H8 O
83.4
75.3
75.3
83.3
83.3
3,6-dihydro-2H-pyran
C5 H8 O
83.7
75.4
75.4
83.5
cyclopentanone
C5 H8 O
87.0±0.2
86.6
78.7
78.7
86.7
86.4
C5 H8
72.8±0.3
71.4
64.3
64.3
71.3
71.3
ethyl prop-2-enoate
C5 H8 O2
111.8±0.5
113.3
105.5
105.5
113.3
methyl 2-methylprop-2-enoate
C5 H8 O2
107.7±0.4
116.1
108.1
108.1
115.9
oxan-4-one
C5 H8 O2
99.0
90.1
90.1
98.9
ethyl 2-cyanoacetate
379
cyclopentene
71.3
115.8
(3E)-penta-1,3-diene
C5 H8
92.2±1.9
88.5
82.3
82.3
88.2
88.2
88.2
(3Z)-penta-1,3-diene
C5 H8
88.8±0.2
87.9
81.6
81.6
87.7
87.6
87.6
1,5-dimethylpyrazole
C5 H8 N2
87.0
78.9
78.9
86.8
86.8
72.0
65.1
65.1
71.9
71.7
penta-1,4-diene
C5 H8
95.8±7.0
pyrrolidine-1-carbonitrile
C5 H8 N2
98.8
91.0
91.0
morpholine-4-carbonitrile
C5 H8 N2 O
111.5
101.9
101.9
111.3
71.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
pentane-2,4-dione
C5 H8 O2
1-cyclopropylethanone
C5 H8 O
105.9±0.4
117.6
110.0
110.0
117.6
117.5
96.4
88.4
88.4
96.3
96.3
380
spiropentane
C5 H8
79.8±1.6
78.2
69.9
69.9
77.9
3-methyl-1,2-butadiene
C5 H8
94.7±3.1
93.2
86.7
86.7
93.0
93.0
2,3-pentadiene
C5 H8
94.2±3.9
91.7
85.4
85.4
91.4
91.5
1,2-pentadiene
C5 H8
92.5±0.3
90.1
83.4
83.4
89.9
90.0
pent-2-yne
C5 H8
90.3±1.8
92.4
86.4
86.4
92.5
92.2
3-methyl-1-butyne
C5 H8
99.3±2.0
93.5
86.1
86.1
94.4
93.5
penta-1,3-diene
C5 H8
94.1±1.9
88.5
82.3
82.3
88.2
88.2
3-methylbut-3-en-2-one
C5 H8 O
95.9±1.9
104.5
97.1
97.1
1,2,3,6-tetrahydropyridine
C5 H9 N
87.5
78.8
78.8
87.4
87.4
1,3-dimethylimidazol-1-ium
C5 H9 N2
98.2
89.7
89.7
98.1
97.9
2,2-dimethylpropanenitrile
C5 H9 N
116.2±2.3
110.1
103.0
103.0
110.4
2-aminopentanedioic acid
C5 H9 NO4
165.9±3.3
155.9
146.3
146.3
156.3
4-methyl-2,6,7-trioxa-1λ 5 -
C5 H9 O4 P
138.2
125.2
125.2
145.6
103.4
97.0
97.0
103.5
104.2
phosphabicyclo[2.2.2]octane 1-oxide
pentanenitrile
C5 H9 N
113.6±2.3
(2S)-pyrrolidine-2-carboxylic acid
C5 H9 NO2
112.7
104.7
104.7
112.9
2-chloropentanoic acid
C5 H9 ClO2
134.8
126.6
126.6
134.8
92.2
104.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
111.6
111.6
CV (J/mol K)
3-chloropentanoic acid
C5 H9 ClO2
136.0
126.7
126.7
135.8
4-chloropentanoic acid
C5 H9 ClO2
135.3
126.2
126.2
135.1
4-methyl-2,6,7-trioxa-1-
C5 H9 O3 P
134.7
121.7
121.7
133.5
C5 H9 O3 PS
144.1
139.4
139.4
151.4
methyl 2-chlorobutanoate
C5 H9 ClO2
136.2
127.3
127.3
136.1
methyl 3-chlorobutanoate
C5 H9 ClO2
136.1
127.0
127.0
136.0
methyl 4-chlorobutanoate
C5 H9 ClO2
132.6
123.8
123.8
132.6
N-acetyl-N-methyl-acetamide
C5 H9 NO2
135.6
126.9
126.9
135.3
1-methyl-2-pyrrolidinone
C5 H9 NO
95.0±0.8
104.4
96.6
96.6
104.4
2-isocyano-2-methylpropane
C5 H9 N
111.9±2.2
111.6
104.5
104.5
111.8
1-methyl-2-pyrrolidinethione
C5 H9 NS
108.9
100.9
100.9
108.7
(5R)-5-methyl-2-pyrrolidinethione
C5 H9 NS
110.0
101.3
101.3
110.0
phosphabicyclo[2.2.2]octane
4-methyl-1-thioxo-2,6,7-trioxa-1phosphabicyclo[2.2.2]octane
381
(1E)-1-fluoro-1-pentene
C5 H9 F
105.8±2.1
96.7
89.5
89.5
96.5
96.6
96.6
(1Z)-1-fluoro-1-pentene
C5 H9 F
105.8±2.1
95.2
87.8
87.8
95.0
95.1
95.1
(1E)-1-chloro-1-pentene
C5 H9 Cl
100.3
93.1
93.1
100.1
100.1
(1Z)-1-chloro-1-pentene
C5 H9 Cl
91.4
91.4
99.0
(1E)-1-bromo-1-pentene
C5 H9 Br
95.0
95.0
102.0
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
(1Z)-1-bromo-1-pentene
C5 H9 Br
100.9
93.4
93.4
100.8
1,1-dimethylcyclopropane
C5 H10
98.7±2.0
93.3
85.5
85.5
93.1
93.1
pent-1-ene
C5 H10
102.7±3.0
94.5
87.7
87.7
94.5
94.4
2,2-dimethylpropanal
C5 H10 O
116.0±2.3
114.1
106.4
106.4
114.3
pentan-2-one
C5 H10 O
115.1±3.5
111.1
103.7
103.7
111.2
111.0
C5 H10
105.3±6.2
97.4
90.3
90.3
97.5
97.3
3-methylbutanoic acid
C5 H10 O2
127.9±0.4
123.0
114.6
114.6
123.1
pentan-3-one
C5 H10 O
121.5±0.2
102.7
103.3
103.3
111.1
butyl formate
C5 H10 O2
124.8±0.4
118.3
110.6
110.6
118.3
cyclopentane
C5 H10
74.6±0.4
69.7
70.5
70.5
69.6
ethyl (2S)-2-hydroxypropanoate
C5 H10 O3
138.4±0.4
139.7
130.3
130.3
140.0
ethyl propanoate
C5 H10 O2
126.7±2.5
122.5
114.2
114.2
122.6
164.4
154.7
154.7
165.0
3-methylbut-1-ene
382
(2S)-2,5-diamino-5-oxo-pentanoic acid
C5 H10 N2 O3
2-methylpropyl formate
C5 H10 O2
124.7±0.8
121.9
114.4
114.4
121.8
tert-butyl formate
C5 H10 O2
125.2±3.8
126.1
117.4
117.4
126.2
pentanoic acid
C5 H10 O2
129.7±0.4
120.7
112.7
112.7
120.9
propyl acetate
C5 H10 O2
127.6±0.3
114.2
106.2
106.2
114.3
[(2S)-oxolan-2-yl]methanol
C5 H10 O2
131.3±2.6
107.7
98.7
98.7
107.6
oxane
C5 H10 O
89.3
80.7
80.7
89.2
110.9
97.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
98.1
98.1
CV (J/mol K)
methyl butanoate
C5 H10 O2
126.4±0.3
122.3
114.1
114.1
122.3
(Z)-pent-2-ene
C5 H10
94.1±4.3
96.0
89.4
89.4
96.0
(E)-pent-2-ene
C5 H10
102.0±2.2
96.7
90.2
90.2
96.7
cyclopentanol
C5 H10 O
96.8±1.9
96.5
88.1
88.1
96.5
2-methyltetrahydrofuran
C5 H10 O
92.3±6.4
95.0
86.5
86.5
94.7
3-methylbutan-2-one
C5 H10 O
104.2±2.1
113.2
105.5
105.5
113.3
diethylcyanamide
C5 H10 N2
105.6
98.0
98.0
105.5
C5 H10 N2 O
123.6
115.0
115.0
123.6
98.2
89.3
89.3
98.3
1,3-dimethylimidazolidin-2-one
383
thiane
C5 H10 S
100.6±1.0
diethyl carbonate
C5 H10 O3
134.2
125.1
125.1
134.3
2-methoxyethyl acetate
C5 H10 O3
135.6
126.3
126.3
135.3
(1R,2S)-1,2-dimethylcyclopropane
C5 H10
94.7±1.9
92.2
84.7
84.7
92.1
92.1
(1R,2R)-1,2-dimethylcyclopropane
C5 H10
97.3±2.0
92.4
84.9
84.9
92.3
92.3
ethylcyclopropane
C5 H10
89.8±1.8
89.4
81.6
81.6
89.3
89.2
1-methylcyclobutane
C5 H10
85.1±1.7
84.8
77.0
77.0
84.8
2-methylbut-1-ene
C5 H10
101.7±2.0
97.0
90.0
90.0
96.9
2-methylbut-2-ene
C5 H10
96.7±1.9
100.0
93.6
93.6
99.8
102.0
93.7
93.3
102.1
selenane
C5 H10 Se
99.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-
C5 H10 O5
151.3
151.3
2,3,4-triol
3-methylthiolane 1,1-dioxide
384
C5 H10 O2 S
129.7±2.6
130.3
118.6
118.6
130.4
2-methylbutanal
C5 H10 O
115.3±1.1
110.2
103.1
103.1
110.2
2-methylthiolane
C5 H10 S
105.7±0.7
93.9
93.9
102.7
1-bromopentane
C5 H11 Br
123.8±2.5
115.5
108.1
108.0
115.5
1-chloro-3-methylbutane
C5 H11 Cl
125.6±2.5
115.8
107.7
107.7
115.8
1-chloropentane
C5 H11 Cl
124.1±1.1
113.8
106.2
106.2
113.8
160.2
150.1
150.1
160.5
(2S)-2-amino-4-methylsulfanylbutanoic acid
C5 H11 NO2 S
1-methylpyrrolidine
C5 H11 N
95.0±1.9
96.7
88.3
88.3
96.7
piperidine
C5 H11 N
117.7±2.4
92.6
83.8
83.8
92.6
C5 H11 NO2 Se
164.2
154.6
154.2
164.5
trimethyl glycine
C5 H11 NO2
132.5
119.7
119.7
132.1
valine
C5 H11 NO2
140.1
131.3
131.3
140.3
(2S)-2-amino-4-methylselanyl-butanoic acid
1-fluoro-2-methylbutane
C5 H11 F
120.1±2.4
112.5
104.8
104.8
112.4
1-bromo-3-methylbutane
C5 H11 Br
125.9±2.5
118.0
110.3
110.2
118.1
(2S)-1-bromo-2-methylbutane
C5 H11 Br
128.0±2.6
118.4
110.5
110.5
118.4
(2R)-1-bromo-2-methylbutane
C5 H11 Br
125.9±2.5
118.4
110.5
110.5
118.4
1-bromo-2,2-dimethylpropane
C5 H11 Br
125.8±2.5
122.2
113.8
113.8
122.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
102.7
102.7
CV (J/mol K)
2-bromo-3-methylbutane
C5 H11 Br
125.7±2.5
121.1
113.0
113.0
121.1
3-bromopentane
C5 H11 Br
125.9±2.5
119.0
111.2
111.3
119.0
2-bromopentane
C5 H11 Br
125.9±2.5
118.0
109.9
110.0
118.0
2-fluoro-2-methylbutane
C5 H11 F
120.0±2.4
118.0
109.5
109.5
118.0
1-fluoropentane
C5 H11 F
120.3±2.4
109.8
102.5
102.5
109.7
385
N,N-diethylformamide
C5 H11 NO
124.4
116.2
116.2
124.3
N,N-dimethylpropanamide
C5 H11 NO
120.8
120.3
120.3
120.7
N-tert-butylformamide
C5 H11 NO
122.3
123.3
123.3
122.5
105.1
95.5
95.5
105.3
118.3±2.4
phosphinane
C5 H11 P
pentane-1,5-diol
C5 H12 O2
137.2±0.8
131.8
123.6
123.6
132.2
pentan-1-ol
C5 H12 O
124.0±1.6
110.5
102.9
102.9
110.5
2-methylbutan-1-ol
C5 H12 O
123.3±0.8
120.3
112.3
112.3
120.4
2-methylbutan-2-ol
C5 H12 O
133.6±8.5
124.9
116.1
116.1
125.4
pentan-3-ol
C5 H12 O
127.3±0.3
120.8
112.5
112.5
120.9
2-(2-methoxyethoxy)ethanol
C5 H12 O3
147.5±3.0
144.8
135.5
135.5
144.6
2-methylbutane
C5 H12
110.5±0.3
104.9
97.5
97.5
105.0
pentane
C5 H12
111.6±0.3
102.7
95.8
95.8
102.8
146.7
137.1
137.1
146.6
116.2
108.4
108.4
116.2
1,1,3,3-tetramethylurea
1-ethoxypropane
C5 H12 N2 O
C5 H12 O
126.5±0.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
126.9
126.9
CV (J/mol K)
neopentane
386
C5 H12
112.4±0.3
108.9
101.1
101.1
109.2
1-methoxybutane
C5 H12 O
127.1±2.6
115.8
108.1
108.1
115.6
1,1,1-trimethoxyethane
C5 H12 O3
151.2
140.3
140.3
150.8
2-methoxy-2-methylpropane
C5 H12 O
125.2±2.3
123.9
114.9
114.9
123.9
3-methylbutane-1-thiol
C5 H12 S
132.9±2.7
126.4
117.9
117.9
126.5
3-methylbutan-1-ol
C5 H12 O
122.8±0.3
120.1
112.1
112.1
120.3
1-ethoxy-2-methoxyethane
C5 H12 O2
129.4
120.9
120.9
129.2
(2R)-pentan-2-ol
C5 H12 O
124.4±2.5
120.2
112.2
112.2
120.5
(2S)-pentan-2-ol
C5 H12 O
124.4±2.5
120.1
111.9
111.9
120.3
ethoxymethoxyethane
C5 H12 O2
123.5±2.5
128.4
119.1
119.1
128.3
2,2-dimethylpropan-1-ol
C5 H12 O
125.2±1.1
124.6
115.9
115.9
124.8
2-propoxyethanol
C5 H12 O2
135.1±2.7
131.5
123.0
123.0
131.6
1-methylsulfanylbutane
C5 H12 S
131.9±0.7
124.9
116.4
116.4
125.0
2-methoxybutane
C5 H12 O
127.4±1.2
111.1
111.1
119.1
3-methylbutan-2-ol
C5 H12 O
126.1±0.3
123.1
114.5
114.5
123.2
2,2-dimethylpropane-1,3-diol
C5 H12 O2
139.2±0.7
139.1
129.7
129.7
139.2
pentane-2,4-diol
C5 H12 O2
140.0±2.9
137.9
128.6
128.6
138.3
pentane-2-thiol
C5 H12 S
133.3±0.6
118.4
118.4
N-ethylpropan-1-amine
C5 H13 N
129.5±2.6
115.1
115.1
123.8
123.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
92.1
92.1
CV (J/mol K)
1-[ethoxy(methyl)phosphoryl]oxyethane
C5 H13 O3 P
176.3
164.8
164.8
175.9
1,1,3,3-tetramethylguanidine
C5 H13 N3
125.9
114.8
114.8
125.2
N-ethyl-N-methylethanamine
C5 H13 N
128.2±1.6
112.7
112.7
121.1
C5 H13 NO2
152.6±1.0
142.0
142.0
152.2
C5 H13 N
131.9±0.3
120.8
112.5
112.5
120.8
C5 H14 N+
125.4
115.8
115.8
125.3
C5 H14 NO+
140.8
130.6
130.6
140.9
N,N-dimethyl-1-propanaminium
C5 H14 N+
123.2
114.6
114.6
123.2
pentane-1,5-diamine
C5 H14 N2
138.8
129.2
129.2
138.8
188.3
176.5
176.5
188.0
139.5
147.6
2-[2-hydroxyethyl(methyl)amino]ethanol
pentan-1-amine
ethyl(trimethyl)azanium
2-hydroxyethyl(trimethyl)azanium
387
N-[dimethylamino(methyl)phosphoryl]-N-
152.6±1.4
C5 H15 N2 OP
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene
C6 F6
146.7±0.8
146.8
139.5
1,2,3,4,5,6-hexachlorobenzene
C6 Cl6
166.9±0.3
166.5
158.0
1-chloro-2,3,4,5,6-pentafluorobenzene
C6 F5 Cl
150.1±3.0
149.6
141.9
141.9
149.7
1,2,3,4,5-pentafluorobenzene
C6 HF5
134.7±2.7
134.2
126.3
126.3
134.2
1,2,3,4-tetrafluorobenzene
C6 H2 F4
122.3±2.5
121.6
113.6
113.6
121.5
1,2,3,5-tetrafluorobenzene
C6 H2 F4
122.5±2.5
121.7
113.4
113.4
121.3
1,2,4,5-tetrafluorobenzene
C6 H2 F4
122.8±2.5
121.7
113.4
113.4
121.2
C6 H2
95.6±1.9
91.6
77.5
77.5
95.2
1,3,5-hexatriyne
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
388
1,2,4-trichlorobenzene
C6 H3 Cl3
120.7±0.2
119.9
111.7
111.7
119.6
1,2,4-trifluorobenzene
C6 H3 F3
110.4±2.2
109.2
100.9
100.9
108.7
1,3,5-trifluorobenzene
C6 H3 F3
110.3±2.2
109.4
100.7
100.7
108.8
1,2,3-trichlorobenzene
C6 H3 Cl3
120.3±0.2
119.5
111.4
111.4
119.3
1,3,5-trichlorobenzene
C6 H3 Cl3
120.8±0.3
120.4
112.1
112.1
120.0
1,2-dibromobenzene
C6 H4 Br2
116.2±9.6
107.6
99.2
100.2
107.3
1,2-dichlorobenzene
C6 H4 Cl2
105.3±0.5
103.7
95.8
95.8
103.6
1,2-difluorobenzene
C6 H4 F2
98.5±2.0
96.6
88.7
88.7
96.4
1,3-dichlorobenzene
C6 H4 Cl2
105.5±0.3
104.2
96.2
96.2
104.0
1,3-difluorobenzene
C6 H4 F2
98.0±2.0
96.8
88.5
88.5
96.4
1,3-dibromobenzene
C6 H4 Br2
108.9±0.3
107.8
99.7
100.4
107.5
1-chloro-2-nitrobenzene
C6 H4 ClNO2
128.3±1.8
115.5
105.4
105.4
114.9
1-chloro-3-nitrobenzene
C6 H4 ClNO2
128.0±1.7
123.9
114.0
114.0
123.3
1-chloro-4-nitrobenzene
C6 H4 ClNO2
128.8±1.7
123.8
113.8
113.8
123.2
1-fluoro-4-nitrobenzene
C6 H4 FNO2
120.1
110.0
110.0
119.2
pyridine-2-carbonitrile
C6 H4 N2
93.0
85.7
85.7
92.9
93.0
93.0
cyclohexa-3,5-diene-1,2-dione
C6 H4 O2
98.0
90.3
90.3
98.0
97.7
97.7
pyridine-3-carbonitrile
C6 H4 N2
92.9
85.8
85.8
92.7
92.8
92.8
pyridine-4-carbonitrile
C6 H4 N2
92.9
85.7
85.7
92.7
91.2±1.8
119.6
96.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
1,4-dichlorobenzene
C6 H4 Cl2
105.4±0.3
104.1
96.2
96.2
103.9
1,4-difluorobenzene
C6 H4 F2
98.1±2.0
96.8
88.6
88.6
96.4
C6 H4 ClO2 P
128.8
117.5
117.5
128.0
C6 H4
72.4
66.0
66.0
72.5
72.3
72.3
97.6
90.3
90.3
97.5
96.9
96.9
96.0
88.5
88.5
95.8
107.9
99.7
99.7
107.3
2-chloro-1,3,2-benzodioxaphosphole
bicyclo[2.2.0]hexa-1(4),2,5-triene
389
cyclohexa-2,5-diene-1,4-dione
C6 H4 O2
99.2±0.3
pyridine-2-carbaldehyde
C6 H5 NO
3-chlorophenol
C6 H5 ClO
pyridine-3-carbaldehyde
C6 H5 NO
95.9
88.5
88.5
95.6
pyridine-4-carbaldehyde
C6 H5 NO
96.0
88.6
88.6
95.7
bromobenzene
C6 H5 Br
91.2±1.3
89.9
82.1
82.5
89.7
chlorobenzene
C6 H5 Cl
89.7±0.2
88.0
80.4
80.4
88.0
fluorobenzene
C6 H5 F
85.9±0.2
84.3
76.5
76.5
84.1
nitrobenzene
C6 H5 NO2
114.1±4.8
107.6
98.0
98.0
107.2
3,5-dichloroaniline
C6 H5 Cl2 N
131.3±2.6
130.4
120.7
120.7
129.5
2,6-dichloroaniline
C6 H5 Cl2 N
129.2
119.8
119.8
128.5
4-chlorobenzenethiol
C6 H5 SCl
114.7
105.9
105.9
114.4
dichloro(phenyl)phosphane
C6 H5 Cl2 P
130.6
121.5
121.5
130.3
4-chlorophenol
C6 H5 ClO
109.8±2.2
107.9
99.8
99.8
107.4
2-chloroaniline
C6 H6 ClN
116.7±2.3
113.3
104.0
104.0
112.7
109.8±2.2
95.8
87.5
87.5
83.7
107.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
71.5
CV (J/mol K)
2-ethenylfuran
C6 H6 O
92.5
83.9
83.9
92.4
benzene-1,3-diol
C6 H6 O2
115.4±2.3
112.0
103.1
103.1
110.9
benzene
C6 H6
74.2±0.2
71.9
64.5
64.5
72.0
71.5
benzenethiol
C6 H6 S
96.5±0.2
98.6
90.1
90.1
98.4
97.9
fulvene
C6 H6
80.0
72.0
72.0
79.7
79.7
phenol
C6 H6 O
95.4±0.9
91.7
83.8
83.8
91.3
C6 H6 N2 O2
146.0±10.2
133.8
122.5
122.5
132.7
4-chloroaniline
C6 H6 ClN
116.6±2.3
109.0
100.5
100.5
108.5
4-fluoroaniline
C6 H6 FN
109.9
100.6
100.6
109.2
4-bromoaniline
C6 H6 BrN
115.5
106.1
106.5
114.8
hexa-1,5-diyne
C6 H6
100.0
91.1
91.1
101.3
benzeneselenol
C6 H6 Se
92.7
84.2
84.9
100.9
benzene-1,2-diol
C6 H6 O2
111.8±2.2
111.5
103.3
103.3
110.9
110.7
benzene-1,4-diol
C6 H6 O2
115.3±0.2
112.6
104.3
104.3
111.6
111.7
2-methylpyridine
C6 H7 N
91.7±0.3
93.2
85.4
85.4
93.1
4-methylpyridine
C6 H7 N
91.4±0.2
93.0
76.9
76.9
92.7
aniline
C6 H7 N
100.6±1.6
97.4
88.4
88.4
96.9
3-methylpyridine
C6 H7 N
91.5±0.3
84.8
77.1
77.1
84.5
107.9
99.0
99.0
107.4
4-nitroaniline
390
3-(hydroxymethyl)pyridine
C6 H7 NO
107.7±2.2
79.7
91.1
99.9
84.4
99.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
391
phenylphosphane
C6 H7 P
94.8
86.1
86.1
94.9
phenylarsane
C6 H7 As
98.0
88.4
89.3
98.0
1H-phosphepine
C6 H7 P
104.9
95.3
95.3
104.6
1H-arsepine
C6 H7 As
109.4
99.4
99.9
109.0
1-methylpyridinium
C6 H8 N+
86.6
78.8
78.8
86.5
86.3
86.3
3-methylcyclopent-2-en-1-one
C6 H8 O
103.6
95.5
95.5
103.5
103.3
103.3
dimethyl (Z)-but-2-enedioate
C6 H8 O4
154.1
144.0
144.0
153.9
phenylsilane
C6 H8 Si
110.3
101.2
101.2
110.3
phenylhydrazine
C6 H8 N2
115.1±2.3
114.2
103.6
103.6
113.8
cyclohexa-1,4-diene
C6 H8
86.6±0.2
83.9
76.0
76.0
83.8
83.6
cyclohexa-1,3-diene
C6 H8
86.5±0.9
84.1
76.0
76.0
84.0
83.8
(3E)-hexa-1,3,5-triene
C6 H8
105.7±2.1
100.0
92.8
92.8
99.7
99.7
hexa-1,3,5-triene
C6 H8
100.0
92.8
92.8
99.7
99.6
1-methylcyclopenta-1,3-diene
C6 H8
93.8±1.9
90.3
82.2
82.2
90.1
(3Z)-1,3,5-hexatriene
C6 H8
105.7±2.1
99.5
92.0
92.0
99.2
99.1
2,3-dimethylthiophene
C6 H8 S
114.2±3.3
106.0
97.6
97.6
105.7
105.6
benzene-1,4-diamine
C6 H8 N2
125.9±2.5
115.3
106.6
106.6
114.4
114.5
1-fluorocyclohexene
C6 H9 F
101.7
92.8
92.8
101.5
158.6±3.2
104.6
99.7
114.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
91.8
91.8
CV (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1-
C6 H9 N3 O3
161.7
yl)ethanol
4-methyl-5-thiazoleethanol
1,1-difluorocyclohexane
C6 H9 NOS
C6 H10 F2
133.9
133.9
118.8
108.3
108.3
118.6
hex-1-yne
C6 H10
122.6±2.5
111.7
103.0
103.0
112.5
3,3-dimethylbut-1-yne
C6 H10
115.2±2.3
118.2
108.9
108.9
119.2
109.8
100.4
100.4
110.0
392
(3R)-3-methylcyclopentan-1-one
C6 H10 O
cyclohexanone
C6 H10 O
109.5±4.6
104.3
95.3
95.3
104.3
C6 H10
93.0±0.3
90.1
81.5
81.5
90.1
C6 H10 O4
157.1±3.2
162.3
151.9
151.9
162.3
156.5
145.6
145.6
156.2
127.0
119.0
119.0
126.8
109.2
109.2
149.8
140.7
140.7
149.8
117.0
107.5
107.5
117.0
161.7
150.5
150.5
161.5
106.3
96.6
96.6
106.2
92.1
84.0
84.0
92.1
cyclohexene
diethyl oxalate
(2S)-2-amino-3-(3H-imidazol-1-ium-4-
C6 H10 N3 O2 +
yl)propanoic acid
4-methylpent-3-en-2-one
C6 H10 O
1-propylimidazole
C6 H10 N2
ethyl 3-oxobutanoate
C6 H10 O3
piperidine-1-carbonitrile
C6 H10 N2
2-acetyloxyethyl acetate
C6 H10 O4
5-ethyl-1-methyl-pyrazole
C6 H10 N2
hexa-1,5-diene
C6 H10
140.5±0.7
139.6±0.7
157.1±3.2
110.9±2.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
393
4-methylpenta-1,3-diene
C6 H10
114.9±2.3
111.8
104.2
104.2
111.5
111.5
(3E)-2-methylpenta-1,3-diene
C6 H10
116.8±1.8
111.1
103.2
103.2
110.7
110.7
1-methylcyclopentene
C6 H10
92.2±0.3
96.0
87.8
87.8
95.9
3-methylcyclopentene
C6 H10
91.5±0.3
94.9
86.3
86.3
94.9
4-methylcyclopentene
C6 H10
91.5±0.3
94.8
86.2
86.2
94.7
1,2-hexadiene
C6 H10
120.0±2.4
110.2
102.0
102.0
110.0
(3Z)-1,3-hexadiene
C6 H10
109.9±2.2
99.9
99.9
(3E)-1,3-hexadiene
C6 H10
112.7±2.2
108.5
100.8
100.8
108.3
(4Z)-hexa-1,4-diene
C6 H10
109.9±2.2
108.6
100.6
100.6
108.5
(4E)-hexa-1,4-diene
C6 H10
111.0±1.4
108.9
101.1
101.1
108.8
2,3-hexadiene
C6 H10
116.0±2.3
111.7
103.9
103.9
111.5
(2E,4E)-hexa-2,4-diene
C6 H10
117.5±3.5
111.0
103.7
103.7
110.6
110.7
(2Z,4E)-hexa-2,4-diene
C6 H10
109.2±2.2
94.8
87.3
87.3
94.6
94.5
94.5
(2Z,4Z)-hexa-2,4-diene
C6 H10
109.2±2.2
93.8
86.2
86.2
93.6
3-methylpenta-1,2-diene
C6 H10
114.9±2.3
113.3
105.3
105.3
113.2
4-methyl-1,2-pentadiene
C6 H10
114.9±2.3
113.3
104.9
104.9
113.2
113.1
113.1
(3Z)-3-methylpenta-1,3-diene
C6 H10
116.4±2.0
112.3
104.5
104.5
112.1
(3Z)-2-methylpenta-1,3-diene
C6 H10
114.9±2.3
109.8
101.7
101.7
109.3
(3E)-3-methylpenta-1,3-diene
C6 H10
114.9±2.3
112.3
104.5
104.5
112.1
94.6
108.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
CV (J/mol K)
394
2-methylpenta-1,4-diene
C6 H10
122.1±2.5
109.5
101.1
101.1
109.3
3-methylpenta-1,4-diene
C6 H10
122.1±2.5
109.7
101.4
101.4
109.6
2-methyl-2,3-pentadiene
C6 H10
122.1±2.5
115.3
107.8
107.8
115.1
3-methylidenepent-1-ene
C6 H10
122.1±2.5
100.9
100.9
109.0
2,3-dimethylbuta-1,3-diene
C6 H10
122.1±2.5
111.9
103.5
103.5
111.6
hex-2-yne
C6 H10
112.2±2.3
104.7
97.2
97.2
104.7
104.4
104.4
hex-3-yne
C6 H10
109.8±2.2
111.9
96.0
96.0
103.8
103.5
103.5
3-methyl-1-pentyne
C6 H10
121.3±2.4
114.2
105.3
105.3
115.0
114.2
4-methyl-1-pentyne
C6 H10
121.3±2.4
114.1
105.1
105.1
114.9
4-methylpent-2-yne
C6 H10
115.2±2.3
115.2
107.5
107.5
115.4
152.3
141.7
141.7
152.1
(2R)-2-hydroxypropyl acrylate
C6 H10 O3
(E)-2-methylpent-2-enal
C6 H10 O
129.4±2.6
123.4
115.8
115.8
123.4
propyl prop-2-enoate
C6 H10 O2
148.6±3.0
134.3
124.9
124.9
134.2
1,2,3-trimethylimidazol-1-ium
C6 H11 N2 +
131.8
122.4
122.4
131.7
1-ethyl-3-methylimidazolium
C6 H11 N2 +
118.2
108.1
108.1
118.2
4-methylpentanenitrile
C6 H11 N
134.8±2.7
126.3
118.1
118.1
126.3
azepan-2-one
C6 H11 NO
127.5±2.5
121.5
111.7
111.7
121.7
chlorocyclohexane
C6 H11 Cl
115.0±3.1
111.0
101.6
101.6
111.0
fluorocyclohexane
C6 H11 F
108.4±2.2
106.6
96.7
96.7
106.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
ethyl 2-chlorobutanoate
C6 H11 ClO2
156.8
146.5
146.5
156.8
ethyl 3-chlorobutanoate
C6 H11 ClO2
156.6
146.1
146.1
156.7
ethyl 4-chlorobutanoate
C6 H11 ClO2
153.9
143.7
143.7
154.0
123.8
116.0
116.0
123.9
131.5
119.9
119.9
131.4
hexanenitrile
nitrocyclohexane
C6 H11 N
136.8±2.7
C6 H11 NO2
395
N-prop-2-enylprop-2-en-1-amine
C6 H11 N
130.0±2.6
123.4
113.8
113.8
123.2
hexan-2-one
C6 H12 O
141.2±1.5
131.5
122.7
122.7
131.6
1-ethenoxybutane
C6 H12 O
132.1±2.7
128.1
118.8
118.8
127.9
C6 H12
97.8±1.1
95.9
87.1
87.1
95.9
4-hydroxy-4-methylpentan-2-one
C6 H12 O2
151.9±0.3
152.6
142.1
142.1
153.0
ethyl butanoate
C6 H12 O2
148.3±1.0
142.9
133.3
133.3
143.0
hexanoic acid
C6 H12 O2
152.8±0.3
141.1
131.7
131.7
141.3
2-methylpropyl acetate
C6 H12 O2
146.8±1.2
145.9
135.9
135.9
145.8
tert-butyl acetate
C6 H12 O2
147.3±0.4
142.3
131.9
131.9
142.5
2,4,6-trimethyl-1,3,5-trioxane
C6 H12 O3
140.5±2.8
149.0
135.9
135.9
148.9
pentyl formate
C6 H12 O2
147.7±0.3
138.7
129.5
129.5
138.7
[(2S)-butan-2-yl] acetate
C6 H12 O2
147.0±0.4
146.0
136.1
136.1
146.1
cyclohexanol
C6 H12 O
121.8±3.6
114.4
104.7
104.7
114.6
4-(dimethylamino)butyronitrile
C6 H12 N2
141.6
132.5
132.5
141.6
cyclohexane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
hex-1-ene
3-methyloxane
1,3-dimethyl-1,3-diazinan-2-one
C6 H12
126.2±1.7
107.7
99.4
99.4
107.7
C6 H12 O
113.1
103.2
103.2
113.0
C6 H12 N2 O
142.9
132.5
132.5
142.8
396
3,3-dimethylbutan-2-one
C6 H12 O
135.0±0.3
137.7
128.1
128.1
138.0
butyl acetate
C6 H12 O2
147.8±4.2
134.6
125.1
125.1
134.6
methyl pentanoate
C6 H12 O2
149.0±3.0
142.7
133.1
133.1
142.7
(2S,5R)-2,5-dimethyltetrahydrofuran
C6 H12 O
107.3±2.2
118.6
4-methylpentan-2-one
C6 H12 O
138.7±0.7
cyclohexanethiol
C6 H12 S
117.1±2.4
2-ethoxyethyl acetate
C6 H12 O3
(E)-hex-2-ene
118.5
124.3
124.3
133.2
121.1
111.0
111.0
121.0
156.3±3.1
156.9
146.4
146.4
156.8
C6 H12
126.1±2.6
117.2
109.2
109.2
117.1
methylcyclopentane
C6 H12
101.3±0.2
101.7
92.8
92.8
101.7
1-ethyl-1-methylcyclopropane
C6 H12
118.0±2.4
113.7
104.3
104.3
113.5
(1S,2R)-1-ethyl-2-methylcyclopropane
C6 H12
115.0±2.3
112.4
103.4
103.4
112.3
(1R,2S)-1-ethyl-2-methylcyclopropane
C6 H12
115.0±2.3
112.7
103.7
103.7
112.6
1,1,2-trimethylcyclopropane
C6 H12
117.1±2.4
116.8
107.8
107.8
116.6
1-cyclopropylpropane
C6 H12
112.7±2.3
109.4
100.1
100.1
109.3
isopropylcyclopropane
C6 H12
118.0±2.4
112.5
103.2
103.2
112.5
(1R,2S)-1,2-dimethylcyclobutane
C6 H12
110.3±2.2
108.0
98.8
98.8
108.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
397
(1R,2R)-1,2-dimethylcyclobutane
C6 H12
110.3±2.2
108.7
99.7
99.7
108.7
cis-1,3-dimethylcyclobutane
C6 H12
110.3±2.2
108.5
99.5
99.5
108.5
trans-13-dimethylcyclobutane
C6 H12
110.3±2.2
108.2
99.1
99.1
108.2
ethylcyclobutane
C6 H12
108.1±2.2
105.3
96.1
96.1
105.3
(Z)-hex-2-ene
C6 H12
119.8±2.9
116.1
107.9
107.9
116.1
(Z)-hex-3-ene
C6 H12
118.5±3.9
115.3
107.0
107.0
115.3
(E)-hex-3-ene
C6 H12
128.0±2.7
116.4
108.3
108.3
116.4
2-methylpent-1-en
C6 H12
128.9±2.1
117.0
108.4
108.4
116.9
3-methylpent-1-ene
C6 H12
136.2±2.7
117.3
108.8
108.8
117.3
4-methylpent-1-ene
C6 H12
120.2±2.4
117.5
109.0
109.0
117.5
(Z)-4-methylpent-2-ene
C6 H12
127.9±3.4
119.2
110.9
110.9
119.2
(E)-4-methylpent-2-ene
C6 H12
130.0±6.9
119.9
111.8
111.8
119.9
2-methylpent-2-en
C6 H12
120.4±2.6
119.9
111.9
111.9
119.7
(Z)-3-methylpent-2-ene
C6 H12
121.2±3.5
119.9
111.9
111.9
119.7
(E)-3-methylpent-2-ene
C6 H12
118.3±0.2
120.2
112.2
112.2
120.0
2,3-dimethylbut-1-ene
C6 H12
126.2±11.2
119.7
111.1
111.1
119.6
2,3-dimethylbut-2-ene
C6 H12
116.7±2.2
124.3
116.5
116.5
124.0
3,3-dimethylbut-1-ene
C6 H12
118.2±2.4
121.4
112.3
112.3
121.5
2-ethylbut-1-ene
C6 H12
121.5±4.7
117.1
108.5
108.5
117.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-
C6 H12 O6
181.9
181.9
C6 H12 O6
188.1
188.1
C6 H12 O6
186.2
186.2
C6 H12 O5
170.8
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2Hpyran-2,3,4,5-tetraol
398
propyl propanoate
C6 H12 O2
147.6±1.1
cyclohexanamine
C6 H13 N
124.9±2.5
133.0
133.0
142.6
117.5
107.1
107.1
117.5
(2S,3S)-2-amino-3-methyl-pentanoic acid
C6 H13 NO2
161.1
150.9
150.9
161.2
(2S)-2-amino-4-methylpentanoic acid
C6 H13 NO2
160.8
150.5
150.5
161.0
N,N-diethylacetamide
C6 H13 NO
148.9
138.6
138.6
148.8
1-bromohexane
C6 H13 Br
149.0±3.0
135.9
127.1
127.0
135.9
3-fluorohexane
C6 H13 F
143.0±2.9
133.5
124.3
124.3
133.4
1-fluorohexane
C6 H13 F
143.2±2.9
130.2
121.5
121.5
130.1
1-methylpiperidine
C6 H13 N
138.8±2.8
114.9
104.9
104.9
114.9
N-butylacetamide
C6 H13 NO
148.6
139.3
139.3
148.7
1-diethoxyphosphorylethanone
C6 H13 O4 P
205.4
192.2
205.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
1-diethoxyphosphorylethene
C6 H13 O3 P
188.0
175.6
175.6
187.5
4-ethylmorpholine
C6 H13 NO
129.9
118.4
118.4
129.6
1,1-dimethylpyrrolidin-1-ium
C6 H14 N+
122.5
111.4
111.4
122.4
(4S)-2-methylpentane-2,4-diol
C6 H14 O2
164.7±0.5
163.0
151.8
151.8
163.4
3-methylpentan-1-ol
C6 H14 O
147.5±0.3
140.7
131.3
131.3
140.9
204.6
191.1
191.1
204.9
(2S)-2-amino-5-
C6 H14 N4 O2
(diaminomethylideneamino)pentanoic
acid
399
1-ethoxybutane
C6 H14 O
149.7±0.5
136.5
127.3
127.3
136.5
2-(2-ethoxyethoxy)ethanol
C6 H14 O3
169.0±3.4
165.5
154.6
154.6
165.5
1-methoxy-2-(2-methoxyethoxy)ethane
C6 H14 O3
169.9±3.4
163.0
152.5
152.5
162.7
2-propan-2-yloxypropane
C6 H14 O
151.3±3.8
143.0
132.7
132.7
143.3
2-butoxyethanol
C6 H14 O2
157.7±0.3
151.5
141.7
141.7
151.6
C6 H14
133.9±0.5
123.1
114.8
114.8
123.2
C6 H14 N2 O2
189.9±3.8
176.4
165.1
165.1
176.6
1-propoxypropane
C6 H14 O
147.6±3.4
136.6
127.5
127.5
136.6
hexan-1-ol
C6 H14 O
146.8±2.6
138.0
128.9
128.9
138.2
2-ethoxy-2-methylpropane
C6 H14 O
148.7±1.3
144.7
125.7
125.7
144.9
2-methoxy-2-methyl-butane
C6 H14 O
151.7±0.3
144.3
133.8
133.8
144.2
hexane
(2S)-2,6-diaminohexanoic acid
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
400
2-propan-2-ylsulfanylpropane
C6 H14 S
161.6±1.1
151.1
140.6
140.6
151.3
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
C6 H14 O4
183.8±3.7
180.1
167.6
167.6
179.6
hexane-1,6-dithiol
C6 H14 S2
165.7
154.7
154.7
165.6
hexane-1-thiol
C6 H14 S
157.6±2.6
144.4
134.7
134.7
144.5
hexane-2-thiol
C6 H14 S
155.9±3.1
147.3
137.4
137.4
147.4
(2S)-hexane-2-thiol
C6 H14 S
147.3
137.4
137.4
147.3
(2R)-hexane-2-thiol
C6 H14 S
147.3
137.4
137.4
147.3
3-methylpentane
C6 H14
132.3±1.4
125.3
116.5
116.5
125.3
2-methylpentane
C6 H14
133.5±0.6
125.5
116.9
116.9
125.6
2,2-dimethylbutane
C6 H14
132.8±0.7
129.5
120.2
120.2
129.7
2,3-dimethylbutane
C6 H14
130.7±0.7
128.0
119.0
119.0
128.1
2-ethylbutan-1-ol
C6 H14 O
146.3±0.8
131.7
131.7
hexan-3-ol
C6 H14 O
148.8±1.5
141.2
131.6
131.6
141.3
1-methoxypentane
C6 H14 O
150.0±3.0
136.1
127.1
127.1
136.0
1-methylsulfanylpentane
C6 H14 S
155.2±0.3
145.3
135.4
135.4
145.4
2-methylpentane-1,3-diol
C6 H14 O2
161.1±1.1
158.4
148.1
148.1
158.8
1-propylsulfanylpropane
C6 H14 S
153.1±0.5
145.3
135.4
135.4
145.4
N-propan-2-ylpropan-2-amine
C6 H15 N
150.6±3.0
147.0
136.2
136.2
147.0
N-propylpropan-1-amine
C6 H15 N
149.0±3.0
140.2
130.6
130.6
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
CV (J/mol K)
lysine+
C6 H15 N2 O2 +
174.8
163.8
163.8
2,2’,2”-nitrilotriethanol
C6 H15 NO3
189.1±0.3
175.5
175.5
N,N-diethylethanamine
C6 H15 N
155.5±3.6
132.1
132.1
174.7
triethyl phosphate
C6 H15 O4 P
200.5
187.3
187.3
200.0
1-[ethoxy(ethyl)phosphoryl]oxyethane
C6 H15 O3 P
196.4
183.6
183.6
196.0
131.1
131.1
N,N-dimethylbutan-1-amine
trimethyl(propyl)azanium
N-[bis(dimethylamino)phosphoryl]-N-
C6 H15 N
150.6±2.1
401
C6 H16 N+
146.1
135.1
135.1
146.0
C6 H18 N3 OP
226.6
212.8
212.8
226.1
C6 H18 N3 PS
232.4
218.2
218.2
231.8
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-Nmethylmethanamine
1,2,3,4,5-pentafluoro-6-methylbenzene
C7 H3 F5
156.0±3.1
159.4
150.9
150.9
159.7
benzonitrile
C7 H5 N
100.7±2.0
96.9
89.2
89.2
97.0
isocyanobenzene
C7 H5 N
98.7
91.0
91.0
98.6
trichloromethylbenzene
C7 H5 Cl3
138.0±0.3
141.3
130.1
130.1
141.1
trifluoromethylbenzene
C7 H5 F3
122.0±0.3
124.9
114.3
114.3
124.5
benzoyl chloride
C7 H5 ClO
112.8±0.2
114.8
105.5
105.5
114.7
benzoyl bromide
C7 H5 BrO
116.6
107.7
107.9
116.6
1,3-benzothiazole
C7 H5 NS
107.0
97.0
97.0
106.9
98.3
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
CV (J/mol K)
2,4-dichloro-1-methylbenzene
C7 H6 Cl2
129.9±0.7
129.1
120.1
120.1
128.9
1,2-dichloro-4-methylbenzene
C7 H6 Cl2
129.4±2.6
129.3
120.5
120.5
129.2
C7 H6 O
103.3±0.2
99.9
92.0
92.0
99.9
dichloromethylbenzene
C7 H6 Cl2
120.9±2.4
123.1
112.9
112.9
123.0
2-hydroxybenzaldehyde
C7 H6 O2
124.2±2.5
113.7
106.4
106.4
113.4
1,4-dibromo-2-methylbenzene
C7 H6 Br2
143.1±2.9
124.9
115.5
116.4
124.6
2,4-difluoro-1-methylbenzene
C7 H6 F2
107.5±2.2
122.0
112.8
112.8
121.6
1-chloro-2-methyl-benzene
C7 H7 Cl
113.1±0.5
112.9
104.1
104.1
113.0
1-chloro-4-methylbenzene
C7 H7 Cl
113.1±0.5
105.2
96.6
96.6
113.5
1-fluoro-2-methyl-benzene
C7 H7 F
108.3±2.2
109.5
100.6
100.6
109.3
1-chloro-3-methylbenzene
C7 H7 Cl
113.5±2.3
113.6
96.6
96.6
113.5
1-fluoro-3-methylbenzene
C7 H7 F
107.4±2.2
109.9
101.0
101.0
101.4
1-fluoro-4-methylbenzene
C7 H7 F
107.3±2.2
109.8
92.7
92.7
109.7
chloromethylbenzene
C7 H7 Cl
102.3±15.8
108.0
98.7
98.7
108.0
1-bromo-4-methyl-benzene
C7 H7 Br
115.0±2.3
107.1
98.2
98.6
106.9
1-methyl-4-nitrobenzene
C7 H7 NO2
137.1±6.3
124.9
114.2
114.2
124.5
1-methyl-3-nitrobenzene
C7 H7 NO2
137.1±6.3
133.3
122.6
122.6
132.8
1-methyl-2-nitrobenzene
C7 H7 NO2
137.1±6.3
131.9
121.2
121.2
131.6
benzamide
C7 H7 NO
119.2±0.2
116.1
106.5
106.5
116.1
benzaldehyde
99.6
W1U
402
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
(4-chlorophenyl)methanethiol
C7 H7 ClS
134.1
123.9
123.9
134.1
1-(3-pyridinyl)ethanone
C7 H7 NO
120.0
110.7
110.7
119.8
bicyclo[2.2.1]hepta-2,5-diene
C7 H8
97.3±2.0
88.4
77.2
77.2
88.1
2-methylphenol
C7 H8 O
118.9±0.2
117.0
108.0
108.0
116.5
3-methylphenol
C7 H8 O
116.4±0.2
117.3
108.2
108.2
116.8
4-methylphenol
C7 H8 O
116.7±0.2
117.3
108.3
108.3
116.9
methoxybenzene
C7 H8 O
103.5±2.1
110.5
100.9
100.9
110.3
C7 H8
95.9±0.7
89.1
80.7
80.7
97.5
2-methoxyphenol
C7 H8 O2
123.1±2.5
131.0
121.0
121.0
130.4
phenylmethanol
C7 H8 O
103.3±0.4
104.2
94.8
94.8
112.2
cyclohepta-1,3,5-triene
C7 H8
97.9±2.0
96.0
87.1
87.1
95.8
methylsulfanylbenzene
C7 H8 S
116.4±3.6
119.3
109.6
109.6
119.3
phenylmethanethiol
C7 H8 S
132.4±2.7
118.0
108.1
108.1
118.1
129.0
118.8
118.8
128.6
114.7
124.0
toluene
403
4-methoxybenzenethiol
C7 H8 OS
3-methylbenzenethiol
C7 H8 S
121.3±2.4
124.2
2-methylaniline
C7 H9 N
121.8±0.2
121.5
111.4
111.4
121.1
3-methylaniline
C7 H9 N
119.2±2.9
122.9
112.9
112.9
122.4
4-methylaniline
C7 H9 N
117.8±0.2
122.8
112.8
104.5
122.3
N-methylaniline
C7 H9 N
116.9±2.3
117.2
106.9
106.9
117.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
2,4-dimethylpyridine
C7 H9 N
112.6±2.3
102.2
93.3
93.3
102.0
2,6-dimethylpyridine
C7 H9 N
113.5±0.2
119.0
110.0
110.0
102.5
3,4-dimethylpyridine
C7 H9 N
120.4±2.4
101.6
92.7
92.7
101.3
phenylmethanamine
C7 H9 N
117.8±0.4
114.7
104.7
104.7
114.6
3-ethylpyridine
C7 H9 N
117.6±2.4
112.8
103.5
103.5
112.5
cyclohepta-1,3-diene
C7 H10
109.4±2.2
103.4
94.0
94.0
103.2
404
1-methyl-1-phenylhydrazine
C7 H10 N2
135.2
123.3
123.3
135.2
dicyclopropylmethanone
C7 H10 O
122.6
111.1
111.1
122.4
bicyclo[2.2.1]hept-2-ene
C7 H10
104.4±2.1
93.6
82.5
82.5
93.4
cyclohex-3-ene-1-carbaldehyde
C7 H10 O
122.5±0.5
108.7
108.7
2,3,5-trimethylthiophene
C7 H10 S
137.0±2.8
123.0
113.9
113.9
122.8
methylidenecyclohexane
C7 H12
111.3
101.1
101.1
111.2
hept-1-yne
C7 H12
132.1
122.0
122.0
132.9
159.4
146.4
146.4
159.2
142.7±2.9
1-(5-methyl-1,3-dioxan-5-yl)ethanone
C7 H12 O3
diethyl propanedioate
C7 H12 O4
173.4±3.5
182.5
170.2
170.2
182.6
1-ethylcyclopent-1-ene
C7 H12
118.6±2.4
116.0
106.3
106.3
116.0
3-ethylcyclopent-1-ene
C7 H12
118.6±2.4
115.3
105.3
105.3
115.2
4-ethylcyclopent-1-ene
C7 H12
118.6±2.4
115.1
105.1
105.1
115.0
1,2-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
120.7
111.5
111.5
120.6
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
405
1,3-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
119.6
110.0
110.0
119.5
1,4-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
119.5
109.8
109.8
119.4
1,5-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
119.3
109.6
109.6
119.2
3,3-dimethylcyclopent-1-ene
C7 H12
116.2±2.3
119.9
109.5
109.5
120.0
(3R,4R)-3,4-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
117.9
107.7
107.7
117.9
(3R,4S)-3,4-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
117.8
107.6
107.6
117.8
(3R,5S)-3,5-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
118.5
108.4
108.4
118.5
(3R,5R)-3,5-dimethylcyclopent-1-ene
C7 H12
120.8±2.4
118.2
108.1
108.1
118.2
4,4-dimethylcyclopent-1-ene
C7 H12
116.2±2.3
119.3
108.8
108.8
119.2
hept-2-yne
C7 H12
138.3±2.8
125.0
116.2
116.2
125.0
hept-3-yne
C7 H12
138.3±2.8
124.1
115.2
115.2
124.3
3-methylhex-1-yne
C7 H12
144.2±2.9
134.1
123.9
123.9
135.0
4-methylhex-1-yne
C7 H12
144.2±2.9
134.7
124.4
124.4
135.5
5-methylhex-1-yne
C7 H12
144.2±2.9
134.3
123.8
123.8
135.1
4-methylhex-2-yne
C7 H12
138.1±2.8
135.8
126.8
126.8
136.0
5-methylhex-2-yne
C7 H12
138.1±2.8
135.7
126.6
126.6
135.8
3-ethylpent-1-yne
C7 H12
144.2±2.9
134.8
124.6
124.6
135.5
3,3-dimethylpent-1-yne
C7 H12
144.1±2.9
138.8
128.0
128.0
139.7
3,4-dimethylpent-1-yne
C7 H12
144.0±2.9
137.0
126.5
126.5
137.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
4,4-dimethylpent-1-yne
C7 H12
144.1±2.9
138.6
127.6
127.6
4,4-dimethylpent-2-yne
C7 H12
138.0±2.8
139.9
130.3
130.3
cycloheptene
C7 H12
115.5±0.4
110.4
100.4
100.4
110.4
2-methylhex-3-yne
C7 H12
138.1±2.8
134.7
125.5
125.5
135.0
bicyclo[2.2.1]heptane
C7 H12
109.3±12.8
99.5
88.3
88.3
99.4
2-methylpropyl prop-2-enoate
C7 H12 O2
170.6±3.4
146.1
146.1
157.1
ethenyl 2,2-dimethylpropanoate
C7 H12 O2
156.7±3.1
162.5
150.8
150.8
162.5
C7 H13 N2 O+
160.7
148.5
148.5
160.5
C7 H13 N2 +
147.4
135.9
135.9
147.3
1-(2-methoxyethyl)-3-methyl-imidazol-3-
139.5
406
ium
1-propyl-3-methylimidazolium
2,4-dimethylpentan-3-one
C7 H14 O
141.2±2.8
155.7
145.2
145.2
155.8
heptan-2-one
C7 H14 O
164.7±2.8
151.8
141.7
141.7
152.0
heptan-3-one
C7 H14 O
162.2±5.7
150.2
140.1
140.1
150.4
(1R,3S)-3-methylcyclohexan-1-ol
C7 H14 O
141.5±2.8
137.0
125.5
125.5
137.1
(1S,3R)-3-methylcyclohexan-1-ol
C7 H14 O
141.5±2.8
137.6
126.1
126.1
137.7
pentyl acetate
C7 H14 O2
167.4±0.4
155.0
144.1
144.1
155.0
hept-1-ene
C7 H14
131.2±18.4
128.0
118.4
118.4
128.0
cycloheptane
C7 H14
123.5±0.4
108.2
97.8
97.8
108.2
C7 H14 O2
173.5±3.5
163.0
152.1
152.1
163.1
methyl hexanoate
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
heptan-4-one
C7 H14 O
di(propan-2-yl)cyanamide
C7 H14 N2
methylcyclohexane
162.2±5.7
150.1
140.0
140.0
151.8
169.9
157.4
157.4
169.9
407
C7 H14
127.2±0.5
119.6
109.3
109.3
119.7
heptanoic acid
C7 H14 O2
176.2±3.5
162.9
151.9
151.9
162.7
3-methyl-1-butyl acetate
C7 H14 O2
165.4±0.3
165.9
154.6
154.6
166.0
ethylcyclopentane
C7 H14
125.2±0.3
121.6
111.1
111.1
121.7
1,1-dimethylcyclopentane
C7 H14
128.6±4.2
126.3
115.5
115.5
126.4
(1R,2S)-1,2-dimethylcyclopentane
C7 H14
129.4±4.2
124.6
114.0
114.0
124.6
(1R,2R)-1,2-dimethylcyclopentane
C7 H14
129.7±4.2
125.4
115.1
115.1
125.4
(1R,3S)-1,3-dimethylcyclopentane
C7 H14
129.7±4.2
125.1
114.9
114.9
125.2
(1R,3R)-1,3-dimethylcyclopentane
C7 H14
129.7±4.2
124.7
114.1
114.1
124.7
(2Z)-hept-2-ene
C7 H14
139.0±0.3
136.6
127.0
127.0
136.5
(2E)-hept-2-ene
C7 H14
148.4±4.8
137.3
127.8
127.8
137.2
(3Z)-hept-3-ene
C7 H14
137.3±1.2
135.9
126.1
126.1
135.9
(3E)-hept-3-ene
C7 H14
146.6±4.6
136.7
127.2
127.2
136.7
2-methylhex-1-ene
C7 H14
149.1±0.3
137.6
127.7
127.7
137.5
3-methylhex-1-ene
C7 H14
145.5±0.3
138.2
128.1
128.1
138.1
4-methylhex-1-ene
C7 H14
144.4±1.4
138.2
128.2
128.2
138.1
5-methylhex-1-ene
C7 H14
146.5±0.9
137.8
127.7
127.7
137.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
408
2-methylhex-2-ene
C7 H14
143.5±2.9
139.8
130.2
130.2
139.7
(2Z)-3-methylhex-2-ene
C7 H14
143.5±2.9
140.0
130.4
130.4
139.8
(2E)-3-methylhex-2-ene
C7 H14
143.5±2.9
140.1
130.7
130.7
140.0
(2Z)-4-methylhex-2-ene
C7 H14
143.2±2.9
139.7
130.0
130.0
139.7
(2E)-4-methylhex-2-ene
C7 H14
143.2±2.9
140.5
130.9
130.9
140.5
(2Z)-5-methylhex-2-ene
C7 H14
143.2±2.9
139.3
129.5
129.5
139.3
(2E)-5-methylhex-2-ene
C7 H14
143.2±2.9
140.0
130.3
130.3
140.0
(3Z)-2-methylhex-3-ene
C7 H14
143.2±2.9
139.0
129.2
129.2
139.1
(3E)-2-methylhex-3-ene
C7 H14
143.2±2.9
139.2
129.5
129.5
139.3
(3Z)-3-methylhex-3-ene
C7 H14
143.5±2.9
139.9
130.3
130.3
139.8
(3E)-3-methylhex-3-ene
C7 H14
143.5±2.9
140.0
130.5
130.5
140.0
2-ethylpent-1-ene
C7 H14
147.7±3.0
137.3
127.2
127.2
137.2
3-ethylpent-1-ene
C7 H14
145.4±2.9
138.6
128.7
128.7
138.6
2,3-dimethylpent-1-ene
C7 H14
147.2±3.0
140.6
130.5
130.5
140.5
2,4-dimethylpent-1-ene
C7 H14
147.2±3.0
140.3
130.2
130.2
140.2
3,3-dimethylpent-1-ene
C7 H14
146.9±2.9
142.0
131.5
131.5
142.0
3,4-dimethylpent-1-ene
C7 H14
146.8±2.9
140.8
130.5
130.5
140.8
3-ethylpent-2-ene
C7 H14
143.5±2.9
140.2
130.7
130.7
140.1
4,4-dimethylpent-1-ene
C7 H14
146.9±2.9
141.9
131.3
131.3
142.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
409
2,3-dimethylpent-2-ene
C7 H14
143.6±2.9
144.0
134.7
134.7
143.9
2,4-dimethylpent-2-ene
C7 H14
143.3±2.9
143.0
133.4
133.4
143.0
(2Z)-3,4-dimethylpent-2-ene
C7 H14
143.3±2.9
143.1
133.4
133.4
143.0
(2Z)-4,4-dimethylpent-2-ene
C7 H14
143.1±2.9
143.8
133.4
133.4
143.9
(2E)-4,4-dimethylpent-2-ene
C7 H14
143.1±2.9
144.0
126.1
126.1
144.0
2-methyl-3-methylidenepentane
C7 H14
147.2±3.0
139.9
129.7
129.7
139.8
2,3,3-trimethylbut-1-ene
C7 H14
150.4±3.0
143.7
132.8
132.8
143.7
(2E)-3,4-dimethylpent-2-ene
C7 H14
146.9±4.6
143.1
133.4
133.4
143.0
1-bromoheptane
C7 H15 Br
169.6±0.7
156.3
146.0
146.0
156.4
1-fluoroheptane
C7 H15 F
166.1±3.3
150.6
140.4
140.4
150.5
N-methylcyclohexylamine
C7 H15 N
144.3±2.9
137.7
126.0
126.0
137.6
(2R)-heptan-2-ol
C7 H16 O
170.8±0.6
161.3
150.3
150.3
161.4
(3R)-heptan-3-ol
C7 H16 O
171.6±1.5
161.6
150.5
150.5
161.6
C7 H16
156.5±0.6
143.5
133.7
133.7
143.5
heptan-1-ol
C7 H16 O
169.8±3.1
158.4
147.9
147.9
158.6
3-ethylpentan-3-ol
C7 H16 O
170.4±3.4
166.2
154.4
154.4
166.4
2,4-dimethylpentan-3-ol
C7 H16 O
170.1±3.4
166.8
155.1
155.1
166.8
heptane-1-thiol
C7 H16 S
181.1±3.4
164.8
153.7
153.7
164.9
186.8
173.1
heptane
2-acetyloxyethyl(trimethyl)azanium
C7 H16 NO2 +
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
410
3-methylhexane
C7 H16
155.9±2.0
146.1
136.1
136.1
146.2
3,3-dimethylpentane
C7 H16
156.9±0.8
150.1
139.4
139.4
150.2
2-methylhexane
C7 H16
155.8±0.6
145.9
135.8
135.8
146.0
2,2-dimethylpentane
C7 H16
157.9±0.9
149.9
139.3
139.3
150.2
2,2,3-trimethylbutane
C7 H16
154.5±0.7
152.3
141.3
141.3
152.5
2,3-dimethylpentane
C7 H16
151.9±0.7
148.3
137.9
137.9
148.3
2,4-dimethylpentane
C7 H16
161.9±0.8
148.2
137.8
137.8
148.4
3-ethylpentane
C7 H16
145.8
135.6
135.6
145.8
(3S)-3-methylhexane
C7 H16
146.1
136.1
136.1
146.2
154.1
154.1
166.4
143.9
154.8
164.9±3.3
dimethyl(pentyl)azanium
C7 H18 N+
166.5
2,5-dicarboxy-1,4-benzoquinon-diate
C8 H2 O6
155.3
2,5-dicarboxy-1,4-benzoquinone
C8 H4 O6
177.3
167.6
167.6
176.0
quinoxaline
C8 H6 N2
112.7
102.4
102.4
112.6
105.5
95.2
95.2
106.5
ethynylbenzene
1-[(Z)-[(5-nitrofuran-2-
C8 H6
106.6±2.1
C8 H6 N4 O5
213.4
1-benzoselenophene
C8 H6 Se
115.8
104.5
105.6
115.6
2-phenylacetonitrile
C8 H7 N
117.9
108.5
108.5
109.7
yl)methylidene]amino]imidazolidine-2,4dione
119.3±2.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
4-methylbenzonitrile
1-(4-chlorophenyl)ethanone
C8 H7 N
152.3±3.1
C8 H7 ClO
111.5±1.7
114.1
105.4
105.4
114.2
140.2
130.0
130.0
140.0
110.9
100.5
100.5
110.9
124.0
111.2
112.8
123.7
124.1
114.2
114.2
124.1
138.4
127.0
127.0
138.4
411
indole
C8 H7 N
1H-arsindole
C8 H7 As
1-phenylethanone
C8 H8 O
phenyl acetate
C8 H8 O2
methyl benzoate
C8 H8 O2
115.6±2.3
135.9
125.2
125.2
135.8
methyl 2-hydroxybenzoate
C8 H8 O3
135.7±2.7
155.1
135.5
135.5
154.6
ethenylbenzene
C8 H8
117.1±4.0
109.4
99.6
99.6
109.3
cyclooctatetraene
C8 H8
114.8±0.5
111.2
100.3
100.3
111.2
104.3±0.8
4-methoxybenzaldehyde
C8 H8 O2
138.4
128.3
2-hydroxy-1-phenylethanone
C8 H8 O2
139.6
128.8
128.8
139.4
1,3-dihydro-2-benzofuran
C8 H8 O
112.8±0.2
112.5
101.6
101.6
112.0
3-methylbenzaldehyde
C8 H8 O
126.8±2.5
116.5
116.5
125.5
N-methyl-N-phenyl-formamide
138.1
C8 H9 NO
140.0
129.6
129.6
139.8
2,3-dihydro-1H-indole
C8 H9 N
116.9
105.4
105.4
116.7
1-chloro-2,3-dimethylbenzene
C8 H9 Cl
137.5±4.9
130.0
120.1
120.1
130.1
4-chloro-1,2-dimethylbenzene
C8 H9 Cl
137.5±4.9
122.2
112.4
112.4
122.1
1,2-dimethoxybenzene
C8 H10 O2
149.6
138.0
138.0
149.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
2,4-dimethylphenol
C8 H10 O
147.8±0.3
134.3
132.7
132.7
133.7
2,5-dimethylphenol
C8 H10 O
148.7±0.3
134.3
132.5
132.5
142.1
2,6-dimethylphenol
C8 H10 O
147.6±0.3
141.9
131.8
131.8
141.5
3,4-dimethylphenol
C8 H10 O
155.1±0.3
142.0
131.8
131.8
141.4
3,5-dimethylphenol
C8 H10 O
144.2±0.3
126.4
124.6
124.6
125.9
C8 H10 N4 O2
193.6±3.9
188.8
175.2
175.2
188.1
ethylbenzene
C8 H10
119.0±0.3
117.1
107.2
107.2
117.2
1,2-dimethylbenzene
C8 H10
124.0±0.2
113.9
104.2
104.2
113.9
1,3-dimethylbenzene
C8 H10
117.4±2.4
106.3
113.5
113.5
114.7
1,4-dimethylbenzene
C8 H10
117.4±0.5
122.9
113.4
113.4
123.0
1-phenylethanol
C8 H10 O
136.3±3.3
135.1
124.2
124.2
135.2
2-ethylphenol
C8 H10 O
141.2±3.1
136.8
126.4
126.4
136.4
ethoxybenzene
C8 H10 O
123.9±2.5
131.5
120.5
120.5
131.4
2-phenylethanol
C8 H10 O
132.7±2.7
132.1
121.4
121.4
132.4
134.0
124.8
124.8
133.5
1,3,7-trimethylpurine-2,6-dione
412
(3E,5E)-octa-1,3,5,7-tetraene
C8 H10
4-ethylphenol
C8 H10 O
143.5±3.7
126.6
126.6
136.6
2,3-dimethylphenol
C8 H10 O
153.1±4.5
131.3
131.3
141.4
1-methoxy-2-methylbenzene
C8 H10 O
124.7
124.7
135.3
1-methoxy-3-methylbenzene
C8 H10 O
117.2
117.2
127.6
127.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
1-methoxy-4-methylbenzene
C8 H10 O
413
136.0
125.4
125.4
135.8
2,4-dimethylaniline
C8 H11 N
145.0±1.8
138.7
135.9
135.9
146.5
2,6-dimethylaniline
C8 H11 N
147.6±3.0
146.0
134.9
134.9
145.4
N,N-dimethylaniline
C8 H11 N
129.4±2.6
137.3
125.7
125.7
137.3
3,5-dimethylaniline
C8 H11 N
140.0±2.8
148.5
137.5
137.5
147.9
N-ethylaniline
C8 H11 N
138.9±2.8
137.6
125.9
125.9
137.6
2,4,6-trimethylpyridine
C8 H11 N
134.7±2.7
136.3
126.2
126.2
136.1
N-methyl-1-phenylmethanamine
C8 H11 N
118.7±2.4
133.8
122.8
122.8
133.8
2-ethylaniline
C8 H11 N
148.3±3.0
141.3
129.7
140.9
1-ethyl-1-phenylhydrazine
C8 H12 N2
156.5
142.9
142.9
156.3
C8 H12
124.4
112.7
112.7
124.3
C8 H12 ClNO
184.0
170.9
170.9
184.2
123.7
112.5
112.5
123.6
124.2
112.9
112.9
124.2
125.9
114.6
114.6
126.0
(1E,5Z)-cycloocta-1,5-diene
2-chloro-N,N-di(prop-2-enyl)acetamide
(1Z,5Z)-cycloocta-1,5-diene
C8 H12
130.6±1.2
(1Z,4Z)-cycloocta-1,4-diene
C8 H12
4-ethenylcyclohex-1-ene
C8 H12
(1Z,3Z)-cycloocta-1,3-diene
C8 H12
1-propylcyclopent-1-ene
C8 H14
141.5±2.8
136.1
124.9
124.9
136.1
1,2,3-trimethylcyclopent-1-ene
C8 H14
141.5±2.8
144.0
133.3
133.3
144.0
1,5,5-trimethylcyclopent-1-ene
C8 H14
141.5±2.8
144.3
132.7
132.7
144.3
129.1±2.6
122.9
122.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
oct-1-yne
C8 H14
167.3±3.4
150.9
138.8
138.8
151.7
oct-3-yne
C8 H14
161.2±3.2
152.5
142.1
142.1
152.7
oct-4-yne
C8 H14
161.2±3.2
153.0
142.6
142.6
144.8
3-ethyl-3-methylpent-1-yne
C8 H14
161.2±3.2
159.4
147.2
147.2
160.2
cyclooctene
C8 H14
134.1±0.3
129.7
118.1
118.1
129.8
167.7
154.9
154.9
167.7
1-butyl-3-methylimidazol-3-ium
C8 H15 N2 +
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-
C8 H15 NO6
232.1
C8 H15 NO5
216.0
216.0
(hydroxymethyl)oxan-3-yl]acetamide
414
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2methyloxan-3-yl]acetamide
octan-2-one
C8 H16 O
187.8±3.3
172.2
160.6
160.6
172.4
octanoic acid
C8 H16 O2
198.2±4.0
181.9
169.6
169.6
182.1
4-methylpentan-2-yl acetate
C8 H16 O2
189.6±3.8
186.8
174.1
174.1
186.9
hexan-2-yl acetate
C8 H16 O2
186.8
174.1
174.1
186.9
2,2,5,5-tetramethyltetrahydrofuran
C8 H16 O
169.6
155.4
155.4
169.8
cyclooctane
C8 H16
137.6±0.4
137.7
125.9
125.9
137.8
2-methylpropyl 2-methylpropanoate
C8 H16 O2
182.5±0.9
188.8
176.0
176.0
188.9
2-(2-ethoxyethoxy)ethyl acetate
C8 H16 O4
212.4±4.3
211.3
C8 H16
146.5±4.2
141.7
propylcyclopentane
211.2
129.6
129.6
141.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
415
1-ethyl-1-methylcyclopentane
C8 H16
147.8±3.0
146.8
134.5
134.5
146.8
(1S,2R)-1-ethyl-2-methylcyclopentane
C8 H16
151.4±3.0
145.0
133.0
133.0
145.0
(1R,2R)-1-ethyl-2-methylcyclopentane
C8 H16
151.4±3.0
144.7
132.8
132.8
144.7
(1S,3R)-1-ethyl-3-methylcyclopentane
C8 H16
151.4±3.0
145.5
133.9
133.9
145.5
(1S,3S)-1-ethyl-3-methylcyclopentane
C8 H16
151.4±3.0
145.2
133.4
133.4
145.1
1,1,2-trimethylcyclopentane
C8 H16
148.1±4.7
149.1
136.6
136.6
149.1
1,1,3-trimethylcyclopentane
C8 H16
148.1±4.7
149.6
137.4
137.4
149.8
(1R,2R,3S)-1,2,3-trimethylcyclopentane
C8 H16
153.7±3.1
147.3
135.0
135.0
147.3
(1R,3R)-1,2,3-trimethylcyclopentane
C8 H16
150.8±4.0
147.7
135.6
135.6
147.7
(1R,2S,3S)-1,2,3-trimethylcyclopentane
C8 H16
153.7±3.1
148.9
137.2
137.2
148.9
(1R,2S,4R)-1,2,4-trimethylcyclopentane
C8 H16
153.7±3.1
147.8
135.8
135.8
147.9
(1S,2R)-1,2,4-trimethylcyclopentane
C8 H16
150.8±4.0
147.8
135.8
135.8
147.9
(1S,2S)-1,2,4-trimethylcyclopentane
C8 H16
153.7±3.1
148.6
136.9
136.9
148.6
1-ethyl-3-methylcyclopentane
C8 H16
154.0±3.1
145.2
133.1
133.1
145.2
ethylcyclohexane
C8 H16
153.3±3.3
139.6
127.7
127.7
139.6
1,1-dimethylcyclohexane
C8 H16
148.3±2.7
144.2
131.9
131.9
144.4
(1R,2S)-1,2-dimethylcyclohexane
C8 H16
145.5±3.6
142.7
130.7
130.7
142.7
(1S,2S)-1,2-dimethylcyclohexane
C8 H16
149.1±2.4
142.7
130.6
130.6
142.7
(1R,3S)-1,3-dimethylcyclohexane
C8 H16
147.1±2.6
143.4
131.7
131.7
143.5
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
416
(1S,3S)-1,3-dimethylcyclohexane
C8 H16
147.0±2.8
142.9
131.0
131.0
143.0
(1S,4S)-1,4-dimethylcyclohexane
C8 H16
147.2±2.5
142.9
131.0
131.0
143.0
(1R,4R)-1,4-dimethylcyclohexane
C8 H16
147.7±2.4
142.4
130.3
130.3
142.5
oct-1-ene
C8 H16
172.4±4.5
155.0
143.5
143.5
155.0
(2Z)-oct-2-ene
C8 H16
164.6±2.4
156.6
145.5
145.5
156.5
(2E)-oct-2-ene
C8 H16
171.0±5.2
157.4
146.4
146.4
157.2
(3Z)-oct-3-ene
C8 H16
163.9±3.3
156.4
145.2
145.2
156.3
(3E)-oct-3-ene
C8 H16
166.4±0.8
157.2
146.3
146.3
157.2
(4Z)-oct-4-ene
C8 H16
163.9±3.3
155.8
144.5
144.5
155.8
(4E)-oct-4-ene
C8 H16
170.1±5.9
156.7
145.7
145.7
156.7
2-methylhept-1-ene
C8 H16
171.2±1.4
157.7
146.1
146.1
157.6
3-methylhept-1-ene
C8 H16
169.9±3.4
158.1
146.7
146.7
158.1
(4R)-4-methylhept-1-ene
C8 H16
169.6±0.5
158.5
147.0
147.0
158.4
5-methylhept-1-ene
C8 H16
169.9±3.4
158.5
146.9
146.9
158.4
6-methylhept-1-ene
C8 H16
169.4±0.8
158.0
145.7
145.7
158.0
2-methylhept-2-ene
C8 H16
166.4±3.3
160.4
149.4
149.4
160.2
(2Z)-3-methylhept-2-ene
C8 H16
166.4±3.3
160.7
149.8
149.8
160.6
(2E)-3-methylhept-2-ene
C8 H16
166.4±3.3
161.0
150.2
150.2
160.8
(2Z)-4-methylhept-2-ene
C8 H16
166.1±3.3
160.0
149.0
149.0
160.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
417
(2E)-4-methylhept-2-ene
C8 H16
166.1±3.3
160.9
149.9
149.9
160.9
(2E)-5-methylhept-2-ene
C8 H16
166.1±3.3
160.5
149.5
149.5
160.5
(2Z)-6-methylhept-2-ene
C8 H16
166.1±3.3
159.7
148.5
148.5
159.7
(2E)-6-methylhept-2-ene
C8 H16
166.1±3.3
160.4
149.3
149.3
160.4
6-methylhept-3-ene
C8 H16
166.1±3.3
160.0
148.9
148.9
160.0
(3E)-2-methylhept-3-ene
C8 H16
166.1±3.3
159.3
148.0
148.0
159.3
(3Z)-2-methylhept-3-ene
C8 H16
166.1±3.3
157.9
146.3
146.3
157.8
(3Z)-3-methylhept-3-ene
C8 H16
166.4±3.3
160.3
149.3
149.3
160.2
(3E)-3-methylhept-3-ene
C8 H16
170.0±4.9
160.0
148.8
148.8
159.9
(3Z)-4-methylhept-3-ene
C8 H16
166.4±3.3
160.2
149.2
149.2
160.0
(3E)-4-methylhept-3-ene
C8 H16
170.0±4.9
160.6
149.7
149.7
160.6
(3Z)-5-methylhept-3-ene
C8 H16
166.1±3.3
159.6
148.3
148.3
159.6
(3E)-5-methylhept-3-ene
C8 H16
166.3±0.4
159.7
148.5
148.5
159.7
(3Z)-6-methylhept-3-ene
C8 H16
166.1±3.3
159.1
147.8
147.8
159.2
(3E)-6-methylhept-3-ene
C8 H16
166.1±3.3
160.0
148.9
148.9
160.0
3-methylideneheptane
C8 H16
169.2±3.4
157.7
146.3
146.3
157.7
3-ethylhex-1-ene
C8 H16
168.9±1.4
158.3
146.8
146.8
158.3
4-ethylhex-1-ene
C8 H16
169.9±3.4
158.3
146.8
146.8
158.3
2,3-dimethylhex-1-ene
C8 H16
170.1±3.4
160.6
148.9
148.9
160.5
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
418
2,4-dimethylhex-1-ene
C8 H16
170.1±3.4
161.1
149.4
149.4
160.9
2,5-dimethylhex-1-ene
C8 H16
170.1±3.4
160.2
148.4
148.4
160.0
3,3-dimethylhex-1-ene
C8 H16
169.8±3.4
162.2
150.2
150.2
162.1
3,4-dimethylhex-1-ene
C8 H16
169.7±3.4
161.3
149.8
149.8
161.3
3,5-dimethyl-1-hexene
C8 H16
169.7±3.4
160.7
149.0
149.0
160.8
4,4-dimethylhex-1-ene
C8 H16
169.8±3.4
162.6
150.6
150.6
162.6
4,5-dimethylhex-1-ene
C8 H16
169.7±3.4
161.0
149.3
149.3
161.0
5,5-dimethylhex-1-ene
C8 H16
169.8±3.4
162.2
150.1
150.1
162.3
(2Z)-3-ethylhex-2-ene
C8 H16
166.4±3.3
160.5
149.6
149.6
160.5
(2E)-3-ethylhex-2-ene
C8 H16
166.4±3.3
160.6
149.6
149.6
160.5
(2Z)-4-ethylhex-2-ene
C8 H16
166.1±3.3
160.2
149.2
149.2
160.2
(2E)-4-ethylhex-2-ene
C8 H16
166.1±3.3
161.0
150.1
150.1
161.0
2,3-dimethylhex-2-ene
C8 H16
166.5±3.3
164.5
153.7
153.7
164.3
2,4-dimethylhex-2-ene
C8 H16
166.2±3.3
163.4
152.4
152.4
163.3
2,5-dimethylhex-2-ene
C8 H16
166.2±3.3
163.2
152.0
152.0
163.1
(2Z)-3,4-dimethylhex-2-ene
C8 H16
166.2±3.3
163.5
152.5
152.5
163.4
(2E)-3,4-dimethylhex-2-ene
C8 H16
166.2±3.3
163.9
152.9
152.9
163.8
(2Z)-3,5-dimethylhex-2-ene
C8 H16
166.2±3.3
163.1
152.0
152.0
163.0
(2E)-3,5-dimethylhex-2-ene
C8 H16
166.2±3.3
163.4
152.3
152.3
163.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
419
(2E)-4,4-dimethylhex-2-ene
C8 H16
166.0±3.3
164.6
153.1
153.1
164.6
(2Z)-4,5-dimethylhex-2-ene
C8 H16
165.9±3.3
162.6
151.1
151.1
162.6
(2E)-4,5-dimethylhex-2-ene
C8 H16
165.9±0.3
152.1
152.1
163.3
(2Z)-5,5-dimethylhex-2-ene
C8 H16
166.0±3.3
163.7
151.7
151.7
163.7
(2E)-5,5-dimethylhex-2-ene
C8 H16
166.0±3.3
164.4
152.7
152.7
164.4
3-ethyl-3-hexene
C8 H16
166.4±3.3
160.0
148.9
148.9
160.0
(3Z)-2,2-dimethylhex-3-ene
C8 H16
166.0±3.3
163.7
151.8
151.8
163.9
(3E)-2,2-dimethylhex-3-ene
C8 H16
166.0±3.3
164.0
152.3
152.3
164.1
(3Z)-2,3-dimethylhex-3-ene
C8 H16
166.2±3.3
162.9
151.8
151.8
162.9
(3E)-2,3-dimethylhex-3-ene
C8 H16
166.2±3.3
163.3
152.2
152.2
163.3
(3E)-2,4-dimethylhex-3-ene
C8 H16
166.2±3.3
163.3
152.1
152.1
163.3
(3Z)-2,5-dimethylhex-3-ene
C8 H16
165.9±3.3
162.2
150.7
150.7
162.4
(3E)-2,5-dimethylhex-3-ene
C8 H16
165.9±3.3
162.4
151.0
151.0
162.5
(3Z)-3,4-dimethylhex-3-ene
C8 H16
166.5±3.3
164.1
153.2
153.2
164.0
(3E)-3,4-dimethylhex-3-ene
C8 H16
166.5±3.3
163.9
152.9
152.9
163.8
4-methyleneheptane
C8 H16
170.3±3.4
157.3
145.8
145.8
157.3
2-methyl-3-methylenehexane
C8 H16
170.1±3.4
160.8
149.2
149.2
160.7
3-methyl-4-methylidenehexane
C8 H16
170.1±3.4
160.9
149.4
149.4
160.8
2-methyl-4-methylidenehexane
C8 H16
170.1±3.4
160.2
148.4
148.4
160.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
420
3-ethyl-2-methylpent-1-ene
C8 H16
170.1±3.4
161.2
149.8
149.8
161.1
3-ethyl-3-methylpent-1-ene
C8 H16
169.8±3.4
162.6
150.6
150.6
162.5
3-ethyl-4-methylpent-1-ene
C8 H16
169.7±3.4
161.4
149.8
149.8
161.4
2,3,3-trimethylpent-1-ene
C8 H16
170.0±3.4
164.3
152.0
152.0
164.2
2,3,4-trimethylpent-1-ene
C8 H16
170.0±3.4
163.0
150.9
150.9
162.8
2,4,4-trimethylpent-1-ene
C8 H16
169.0±4.0
164.3
152.1
152.1
164.2
3,3,4-trimethylpent-1-ene
C8 H16
169.6±3.4
165.1
152.7
152.7
165.0
3,4,4-trimethylpent-1-ene
C8 H16
169.6±3.4
165.3
153.0
153.0
165.4
3-ethyl-2-methylpent-2-ene
C8 H16
166.5±3.3
163.7
152.8
152.8
163.6
(2Z)-3-ethyl-4-methylpent-2-ene
C8 H16
166.2±3.3
163.1
151.9
151.9
163.1
(2E)-3-ethyl-4-methylpent-2-ene
C8 H16
166.2±3.3
162.9
151.8
151.8
162.9
2,3,4-trimethylpent-2-ene
C8 H16
166.3±3.3
167.3
156.2
156.2
167.1
2,4,4-trimethylpent-2-ene
C8 H16
171.3±3.4
167.5
155.9
155.9
167.6
(2Z)-3,4,4-trimethylpent-2-ene
C8 H16
166.1±3.3
166.7
146.5
146.5
166.7
(2E)-3,4,4-trimethylpent-2-ene
C8 H16
166.1±3.3
167.2
155.5
155.5
167.2
2,4-dimethyl-3-methylidenepentane
C8 H16
169.9±3.4
163.3
151.6
151.6
163.4
2-ethyl-3,3-dimethylbut-1-ene
C8 H16
170.0±3.4
163.5
151.3
151.3
163.6
(3Z)-2,4-dimethylhex-3-ene
C8 H16
166.2±3.3
163.0
151.8
151.8
163.0
C8 H17 Cl
194.0±3.9
174.9
163.1
163.1
175.0
1-chlorooctane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
1-bromooctane
C8 H17 Br
194.8±3.9
176.7
165.0
164.9
176.7
1-fluorooctane
C8 H17 F
189.0±3.8
171.0
159.4
159.4
170.9
N,N-dimethylcyclohexanamine
C8 H17 N
158.8
145.6
145.6
158.7
C8 H17 NO
188.8
175.8
175.8
188.8
C8 H17 N3 O3
207.4
N,N-diethylbutanamide
3-amino-5-morpholinomethyl-2oxazolidinone
421
octan-1-ol
C8 H18 O
192.7±3.6
178.6
166.9
166.9
178.8
(2R)-2-ethylhexan-1-ol
C8 H18 O
191.8±0.3
181.1
168.9
168.9
181.1
(2R)-octan-2-ol
C8 H18 O
193.8±0.6
181.7
169.3
169.3
181.8
octane
C8 H18
179.2±0.6
163.9
152.7
152.7
164.0
3-methylheptane
C8 H18
176.9±0.8
166.6
155.1
155.1
166.6
2,2,4-trimethylpentane
C8 H18
179.5±0.9
172.4
159.9
159.9
172.5
1-butoxybutane
C8 H18 O
194.6±1.2
177.3
165.3
165.3
177.3
2-methyl-2-[(2-methylpropan-2-
C8 H18 O
196.8±4.3
192.7
177.7
177.7
192.8
2-tert-butyldisulfanyl-2-methylpropane
C8 H18 S2
234.5±8.1
222.6
207.0
207.0
222.6
2-tert-butylsulfanyl-2-methylpropane
C8 H18 S
201.8±4.7
200.6
185.8
185.8
200.7
1-butylsulfanylbutane
C8 H18 S
199.5±1.5
186.0
173.4
173.4
186.1
1-ethoxy-2-(2-ethoxyethoxy)ethane
C8 H18 O3
212.1±4.3
203.4
189.2
189.2
203.3
yl)oxy]propane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
1,2-bis(2-methoxyethoxy)ethane
C8 H18 O4
1-(butylsulfinyl)butane
C8 H18 OS
226.2±4.5
217.4
203.3
203.3
217.0
202.4
187.4
187.4
202.2
422
2-methylheptane
C8 H18
178.5±0.8
166.3
154.8
154.8
166.4
4-methylheptane
C8 H18
178.1±0.8
166.2
154.4
154.4
166.2
3-ethyl-3-methylpentane
C8 H18
179.2±0.8
170.4
158.0
158.0
170.3
3-ethylhexane
C8 H18
180.9±0.6
165.5
153.7
153.7
165.5
3-ethyl-2-methylpentane
C8 H18
183.7±0.3
168.8
157.0
157.0
168.8
2,2-dimethylhexane
C8 H18
179.4±0.8
170.0
157.1
157.1
169.7
2,3-dimethylhexane
C8 H18
175.8±1.6
168.4
156.4
156.4
168.5
2,4-dimethylhexane
C8 H18
183.6±0.6
168.5
156.6
156.6
168.5
2,5-dimethylhexane
C8 H18
176.6±0.8
168.6
156.6
156.6
168.6
3,3-dimethylhexane
C8 H18
181.9±0.8
170.5
157.8
157.8
170.2
3,4-dimethylhexane
C8 H18
173.4±0.9
168.4
156.4
156.4
168.4
2,2,3-trimethylpentane
C8 H18
176.7±0.9
172.2
159.5
159.5
172.3
2,3,3-trimethylpentane
C8 H18
178.0±0.9
172.9
160.4
160.4
173.0
2,3,4-trimethylpentane
C8 H18
182.8±0.8
170.9
158.6
158.6
170.9
2,2,3,3-tetramethylbutane
C8 H18
180.8±3.6
162.5
162.5
C8 H19 N
194.7±3.9
180.8
168.5
168.5
180.9
239.6
223.9
223.9
238.8
N-butylbutan-1-amine
dibutyl hydrogen phosphite
C8 H19 O3 P
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
tetraethylazanium
N-(diethylsulfamoyl)-N-ethylethanamine
tetraethoxysilane
C8 H20 N+
188.1
C8 H20 N2 O2 S
251.8
173.8
C8 H20 O4 Si
173.8
188.0
233.3
251.3
247.0
423
isoquinoline
C9 H7 N
123.0±3.3
116.6
105.7
105.7
116.4
quinoline
C9 H7 N
123.5±3.1
116.6
105.8
105.8
116.5
quinolin-8-ol
C9 H7 NO
147.3±0.3
132.8
122.5
122.5
132.5
2-acetyloxybenzoic acid
C9 H8 O4
161.9±3.2
179.7
166.7
166.7
179.3
(E)-3-phenylprop-2-enal
C9 H8 O
134.4
124.3
124.3
134.3
(Z)-3-phenylprop-2-enal
C9 H8 O
133.9
123.4
123.4
133.7
112.0
101.0
101.0
112.0
137.2
125.8
125.8
137.0
1H-indene
C9 H8
2-methyl-1-benzothiophene
C9 H8 S
2-methyl-1-benzofuran
C9 H8 O
133.5±2.7
129.2
117.7
117.7
prop-1-en-2-ylbenzene
C9 H10
132.3±0.3
132.0
120.9
120.9
131.9
1-phenylpropan-2-one
C9 H10 O
145.9
134.2
134.2
146.0
1-phenylpropan-1-one
C9 H10 O
143.6
132.4
132.4
143.7
ethyl benzoate
C9 H10 O2
156.5
144.4
144.4
156.5
1-(4-methylphenyl)ethanone
C9 H10 O
133.2
122.3
122.3
133.3
ethyl 2-hydroxybenzoate
C9 H10 O3
172.2
160.0
160.0
172.2
118.3
107.0
107.0
118.4
2,3-dihydro-1H-indene
C9 H10
115.4±0.9
135.3±2.7
122.4±0.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
(1Z)-prop-1-en-1-ylbenzene
C9 H10
132.5±5.9
130.6
119.7
119.7
130.4
prop-2-en-1-ylbenzene
C9 H10
133.6±2.7
129.5
118.3
118.3
129.5
1-ethenyl-3-methylbenzene
C9 H10
134.1±3.6
134.9
124.1
124.1
134.8
1-ethenyl-2-methylbenzene
C9 H10
133.6±4.0
134.0
123.1
123.1
133.9
(1E)-prop-1-en-1-ylbenzene
C9 H10
136.8±2.7
131.9
121.0
121.0
131.8
C9 H10 O
145.4±2.9
120.9
C9 H10
137.2±0.7
131.9
(2S)-2-amino-3-phenylpropanoic acid
C9 H11 NO2
182.2±3.7
172.7
160.1
160.1
172.9
tyrosine
C9 H11 NO3
192.5
179.4
179.4
192.2
2-phenylpropanal
[(E)-prop-1-enyl]benzene
131.8
424
(1-methylethyl)benzene
C9 H12
146.4±6.9
140.2
128.7
128.7
140.4
1,3,5-trimethylbenzene
C9 H12
139.2±2.8
123.7
113.2
113.2
123.7
2-propan-2-ylphenol
C9 H12 O
161.8±3.2
159.6
147.5
147.5
159.2
3-phenylpropan-1-ol
C9 H12 O
156.2±3.1
152.5
140.5
140.5
152.8
3-phenylpropane-1-thiol
C9 H12 S
170.3±3.4
150.8
138.2
150.9
1,2,4-trimethylbenzene
C9 H12
143.5±3.1
147.5
136.7
136.7
147.5
1-ethyl-2-methylbenzene
C9 H12
147.7±2.1
141.9
130.7
130.7
142.0
1-ethyl-3-methylbenzene
C9 H12
141.5±2.2
142.6
131.7
131.7
142.7
1-ethyl-4-methylbenzene
C9 H12
141.9±2.2
142.6
131.6
131.6
142.7
1,2,3-trimethylbenzene
C9 H12
146.1±4.3
146.7
135.7
135.7
146.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
propylbenzene
425
C9 H12
146.0±2.4
137.1
1-phenylpropan-1-ol
C9 H12 O
156.9±3.1
155.0
N,N-dimethyl-1-phenylmethanamine
C9 H13 N
119.2±2.4
155.2
142.6
142.6
155.2
3-butylpyridine
C9 H13 N
157.7±3.2
153.6
141.6
141.6
153.4
1,3-diacetyloxypropan-2-yl acetate
C9 H14 O6
238.8±4.8
247.7
non-1-yne
C9 H16
188.4±3.8
172.8
160.0
160.0
173.6
1-butylcyclopent-1-ene
C9 H16
161.0±3.2
156.2
143.3
143.3
156.1
1-methyl-4-(propan-2-yl)cyclopent-1-ene
C9 H16
161.0±3.2
162.9
150.3
150.3
162.8
3-methyl-1-(propan-2-yl)cyclopent-1-ene
C9 H16
180.5±3.6
162.7
149.8
149.8
162.7
non-2-yne
C9 H16
184.1±3.7
173.2
161.1
161.1
173.2
non-3-yne
C9 H16
184.1±3.7
172.7
160.7
160.7
172.8
non-4-yne
C9 H16
184.1±3.7
173.3
161.6
161.6
173.4
7-methyloct-3-yne
C9 H16
184.1±3.7
175.3
163.1
163.1
175.5
2,6-dimethylhept-3-yne
C9 H16
184.1±3.7
178.0
165.7
165.7
178.3
5,5-dimethylhept-3-yne
C9 H16
184.1±3.7
171.8
167.6
167.6
215.1
199.3
199.3
214.9
1-dimetoxyethylene-3-methyl-imidazolium
C9 H17 N2 O2 +
125.7
125.7
137.3
155.4
nonanoic acid
C9 H18 O2
203.8±22.7
202.3
188.6
188.6
202.5
2,2,4,4-tetramethylpentan-3-one
C9 H18 O
207.7±4.2
204.5
189.3
189.3
204.7
2,6-dimethylheptan-4-one
C9 H18 O
207.7±4.2
196.6
183.0
183.0
196.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
426
nonan-5-one
C9 H18 O
211.7±4.2
190.9
178.0
178.0
191.1
methyl octanoate
C9 H18 O2
219.3±4.4
203.8
190.0
190.0
203.9
butylcyclopentane
C9 H18
161.3±10.2
161.6
147.9
147.9
161.8
(2-methylpropyl)cyclopentane
C9 H18
171.9±3.4
164.8
151.1
151.1
164.9
butan-2-ylcyclopentane
C9 H18
171.9±3.4
164.6
150.8
150.8
164.7
(2-methyl-2-propanyl)cyclopentane
C9 H18
171.8±3.4
169.2
155.1
155.1
169.3
1-methyl-1-propylcyclopentane
C9 H18
171.8±3.4
166.6
152.7
152.7
166.6
(1S,2R)-1-methyl-2-propylcyclopentane
C9 H18
174.3±3.5
165.1
151.6
151.6
165.1
(1S,2S)-1-methyl-2-propylcyclopentane
C9 H18
174.3±3.5
165.7
152.5
152.5
165.8
(1S,3R)-1-methyl-3-propylcyclopentane
C9 H18
165.6
152.4
152.4
165.7
(1S,3S)-1-methyl-3-propylcyclopentane
C9 H18
174.3±3.5
165.3
151.7
151.7
165.1
1-methyl-1-(propan-2-yl)cyclopentane
C9 H18
174.3±3.5
169.6
155.4
155.4
169.6
(1R,2R)-1-methyl-2-(propan-2-
C9 H18
174.1±3.5
167.3
153.9
153.9
167.2
C9 H18
174.1±3.5
167.9
154.3
154.3
167.8
C9 H18
174.1±3.5
168.5
155.3
155.3
168.6
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2yl)cyclopentane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
(1R,3R)-1-methyl-3-(propan-2-
C9 H18
174.1±3.5
168.1
154.5
154.5
168.1
1,1-diethylcyclopentane
C9 H18
174.1±3.5
166.8
153.1
153.1
166.7
(1R,2S)-1,2-diethylcyclopentane
C9 H18
174.3±3.5
165.5
152.0
152.0
165.5
(1S,2S)-1,2-diethylcyclopentane
C9 H18
174.3±3.5
165.1
151.8
151.8
165.1
(1R,3S)-1,3-diethylcyclopentane
C9 H18
174.3±3.5
166.0
152.9
152.9
166.0
(1S,3S)-1,3-diethylcyclopentane
C9 H18
174.3±3.5
165.6
152.5
152.5
165.6
(2R)-2-ethyl-1,1-dimethylcyclopentane
C9 H18
174.3±3.5
169.7
155.7
155.7
169.7
(3R)-3-ethyl-1,1-dimethylcyclopentane
C9 H18
174.3±3.5
170.0
156.4
156.4
170.2
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
174.3±3.5
170.0
156.3
156.3
170.0
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
174.3±3.5
168.8
154.7
154.7
168.7
(1S,2R,4S)-4-ethyl-1,2-
C9 H18
176.6±3.5
168.2
154.8
154.8
168.2
C9 H18
176.6±3.5
168.3
154.8
154.8
168.3
1-bromononane
C9 H19 Br
217.8±4.4
197.1
184.0
183.9
197.1
1-fluorononane
C9 H19 F
211.9±4.2
191.4
178.4
178.4
191.3
228.8
212.8
212.8
228.6
184.3
171.7
171.7
184.3
yl)cyclopentane
427
dimethylcyclopentane
(1S,2R,4R)-4-ethyl-1,2dimethylcyclopentane
1,1,3,3-tetraethylurea
nonane
C9 H20 N2 O
C9 H20
201.6±0.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
2-methyloctane
C9 H20
201.9±0.6
186.7
nonan-1-ol
C9 H20 O
212.6±0.3
199.2
N,N-dipropylpropan-1-amine
C9 H21 N
216.6±4.3
173.8
173.8
189.5
189.5
186.8
tripropyl phosphate
C9 H21 O4 P
270.3
pentamethyl-propylguanidinium
C9 H22 N3
241.5
225.5
225.5
241.1
C10 F8
221.6
210.0
210.0
220.8
1,2,3,4,5,6,7,8-octafluoronaphthalene
428
1-bromonaphthalene
C10 H7 Br
143.4±2.9
138.9
126.6
127.4
138.9
1-chloronaphthalene
C10 H7 Cl
141.3±2.8
136.9
125.2
125.2
137.0
2-chloronaphthalene
C10 H7 Cl
143.4±2.9
137.3
125.5
125.5
137.3
171.4
156.4
156.4
171.1
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole
C10 H7 N3 S
azulene
C10 H8
120.1±2.4
124.8
114.7
114.7
124.2
naphthalene
C10 H8
123.7±0.2
121.0
109.5
109.5
121.2
naphthalen-1-amine
C10 H9 N
145.4
132.0
132.0
145.1
naphthalen-2-amine
C10 H9 N
146.6
133.3
133.3
146.2
1-methylisoquinoline
C10 H9 N
145.1±2.9
134.0
122.0
122.0
134.0
2-methylquinoline
C10 H9 N
148.0±0.3
142.5
130.5
130.5
142.5
135.0
147.6
2,3-dimethylquinoxaline
C10 H10 N2
147.7
monoethyl phthalate
C10 H10 O4
195.4
C10 H10
146.8
1,4-bis(ethenyl)benzene
146.6
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
1-methyl-1H-indene
C10 H10
157.9±3.2
135.1
135.1
2-methyl-1H-indene
C10 H10
156.6±3.1
137.1
137.0
1,2,3,4-tetrahydronaphthalene
C10 H12
143.4±1.1
137.1
C10 H12 O
166.1±3.3
1-methoxy-4-[(E)-prop-1-enyl]benzene
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-
124.4
124.4
158.2
158.2
137.2
C10 H13 N5 O4
270.8
C10 H14 N2
171.9
157.1
157.1
171.6
5-(hydroxymethyl)oxolane-3,4-diol
3-(1-methylpyrrolidin-2-yl)pyridine
429
1,2,3,4-tetramethylbenzene
C10 H14
180.1±1.6
163.2
150.8
150.8
171.4
tert-butylbenzene
C10 H14
168.7±0.8
164.3
150.6
150.6
164.4
1,2,4,5-tetramethylbenzene
C10 H14
176.1±1.9
140.1
128.4
128.4
140.1
2-tert-butylphenol
C10 H14 O
184.6±3.7
183.6
169.6
183.3
2-methyl-5-propan-2-ylphenol
C10 H14 O
186.4±3.7
185.5
172.3
185.0
1-methyl-4-propan-2-ylbenzene
C10 H14
168.9±4.6
157.5
153.2
153.2
157.6
200.0
184.9
184.9
199.8
N,N-diethylpyridine-3-carboxamide
butylbenzene
C10 H14 N2 O
C10 H14
169.6±5.4
157.9
145.2
145.2
158.1
N,N-diethylaniline
C10 H15 N
172.7±3.5
178.9
164.6
164.6
178.8
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C10 H16 O
159.1±3.2
183.3
167.4
167.4
183.5
C10 H18
159.8±0.7
158.3
143.7
143.7
158.3
trans-decahydronaphthalene
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
(1S,4S)-1,3,3-trimethyl-2-
C10 H18 O
187.9
170.6
170.6
188.1
142.7
142.7
157.7
210.9
226.4
oxabicyclo[2.2.2]octane
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
430
C10 H18
160.7±2.6
157.6
1,10-dichlorodecane
C10 H20 Cl2
252.9±5.1
226.4
[(2S)-2-ethylhexyl] acetate
C10 H20 O2
243.6±0.6
226.9
211.4
211.4
227.0
1-bromodecane
C10 H21 Br
240.5±4.8
217.5
203.0
202.9
217.5
1-fluorodecane
C10 H21 F
234.9±4.7
211.7
197.4
197.4
211.7
decane
C10 H22
224.3±0.7
204.7
190.7
190.7
204.7
3-methyl-1-(3-methylbutoxy)butane
C10 H22 O
224.4±4.5
223.0
207.6
207.6
223.1
1-pentoxypentane
C10 H22 O
231.2±9.6
218.0
203.3
203.3
218.1
decan-1-ol
C10 H22 O
238.7±3.2
219.5
204.9
204.9
219.8
decane-1-thiol
C10 H22 S
249.6±4.8
225.9
210.7
210.7
226.0
2-methylnonane
C10 H22
223.6±0.9
207.0
192.8
192.8
207.1
244.4
261.4
pentamethyl-butylguanidinium
C10 H24 N3
261.8
naphthalene-1-carbaldehyde
C11 H8 O
149.4
137.5
137.5
149.6
naphthalene-2-carbaldehyde
C11 H8 O
149.0
136.9
136.9
149.1
1-methylnaphthalene
C11 H10
154.7±3.0
138.2
125.5
125.5
138.4
2-methylnaphthalene
C11 H10
154.1±3.5
138.3
125.7
125.7
138.5
tryptophan
C11 H12 N2 O2
212.5
196.6
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
ethyl (E)-3-phenylprop-2-enoate
C11 H12 O2
190.6
176.2
176.2
190.5
3-methylbut-2-en-2-ylbenzene
C11 H14
179.9
166.7
166.7
179.8
1-methyl-1,2,3,4-tetrahydronaphthalene
C11 H14
174.0±12.9
160.3
C11 H17 N
195.7±3.9
203.0
186.4
186.4
203.2
210.9
210.9
225.8
228.0
244.6
2-methyl-N-(phenylmethyl)propan-2-amine
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-
C11 H20 N2 S
211.7
dihydro-4H-pyrimidine
431
undecanenitrile
C11 H21 N
249.6±5.0
225.7
methyl decanoate
C11 H22 O2
263.2±0.4
244.6
1-fluoroundecane
C11 H23 F
257.7±5.2
232.1
216.4
216.4
232.1
undecane
C11 H24
254.0±6.9
225.0
209.7
209.7
225.1
2-methyldecane
C11 H24
249.3±5.0
227.5
211.8
211.8
227.6
1,3,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
247.9
1,2,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
247.9
2,3,4,6,2’,4’,6’-heptachloro-biphenyl
C12 H3 Cl7
264.5
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
249.0
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
249.3
2,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
232.5
1,2,3,6,9-pentachloro-dibenzofuran
C12 H3 Cl5 O
232.2
1,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
232.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
432
1,3,4,6,7-pentachloro-dibenzofuran
C12 H3 Cl5 O
232.0
3,4,5,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
247.9
2,4,5,2’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
248.5
2,4,6,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
233.0
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
233.4
1,2,3,8-tetrachlorooxanthrene
C12 H4 Cl4 O2
233.5
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
233.4
1,2,3,7-tetrachloro-dibenzofuran
C12 H4 Cl4 O
216.7
1,2,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
216.1
1,2,4,9-tetrachloro-dibenzofuran
C12 H4 Cl4 O
216.2
2,3,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
216.2
2,3,4,2’,4’-pentachloro-biphenyl
C12 H5 Cl5
232.4
2,4,5,3’,4’-pentachloro-biphenyl
C12 H5 Cl5
232.3
1,2,8-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
217.5
1,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
218.0
2,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
218.0
1,2,6-trichloro-dibenzofuran
C12 H5 Cl3 O
200.2
1,2,4-trichloro-dibenzofuran
C12 H5 Cl3 O
200.3
1,3,7-trichloro-dibenzofuran
C12 H5 Cl3 O
201.2
199.6
185.7
200.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
433
1,4,9-trichloro-dibenzofuran
C12 H5 Cl3 O
200.3
1,4,6-trichloro-dibenzofuran
C12 H5 Cl3 O
200.2
3,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
216.2
2,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
216.3
2,3,4,4’-tetrachloro-biphenyl
C12 H6 Cl4
209.0
dichlorodibenzodioxin
C12 H6 Cl2 O2
201.2
dichlorodibenzofuran
C12 H6 Cl2 O
184.4
169.4
183.8
1,6-dichloro-dibenzofuran
C12 H6 Cl2 O
184.3
169.3
183.8
1,4-dichloro-dibenzofuran
C12 H6 Cl2 O
184.4
169.4
169.4
2,8-dichloro-dibenzofuran
C12 H6 Cl2 O
185.2
170.0
170.0
184.5
4,6-dichloro-dibenzofuran
C12 H6 Cl2 O
184.3
169.3
169.3
183.8
1,7-dichloro-dibenzofuran
C12 H6 Cl2 O
184.8
169.6
184.1
3,7-dichloro-dibenzofuran
C12 H6 Cl2 O
185.2
169.9
184.5
2,4,4’-trichloro-biphenyl
C12 H7 Cl3
193.5
3,4,4’-trichloro-biphenyl
C12 H7 Cl3
200.4
phenazine
C12 H8 N2
162.9
4,4’-dichloro-biphenyl
C12 H8 Cl2
184.6
1,2-dihydroacenaphthylene
phenoxybenzene
199.6
169.9
192.9
148.9
148.9
162.8
177.3
C12 H10
155.8±2.7
147.9
134.0
134.0
148.0
C12 H10 O
162.9±3.3
159.3
143.8
143.8
167.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
phenylsulfonylbenzene
C12 H10 SO2
201.3
183.9
183.9
201.2
phenylsulfinylbenzene
C12 H10 SO
190.3
173.7
173.7
190.4
phenylsulfanylbenzene
C12 H10 S
175.3
159.9
159.9
naphthalen-2-yl acetate
C12 H10 O2
187.9
172.1
187.6
naphthalen-1-yl acetate
C12 H10 O2
187.4
171.8
187.2
C12 H10 ClO3 P
236.8
C12 H10 ClP
196.6
172.7
172.7
196.4
152.3
138.2
138.2
152.4
[chloro(phenoxy)phosphoryl]oxybenzene
chloro(diphenyl)phosphane
1,1’-biphenyl
434
phenoxyphosphonoyloxybenzene
C12 H10
151.7±3.7
C12 H11 O3 P
220.1
2-ethylnaphthalene
C12 H12
176.1±3.5
166.3
152.2
152.2
166.5
1-ethylnaphthalene
C12 H12
175.5±3.5
165.8
151.6
151.6
165.9
cyclohexylbenzene
C12 H16
178.8±0.5
174.6
158.5
158.5
174.7
209.0
226.0
N-butyl-N-phenylacetamide
C12 H17 NO
225.9
N,N-diethyl-3-methylbenzamide
C12 H17 NO
1,2,3,4,5,6-hexamethylbenzene
C12 H18
238.6±2.3
220.7
205.3
205.3
dodecanenitrile
C12 H23 N
272.3±5.5
246.1
229.8
229.8
dicyclohexylphosphine
C12 H23 P
1-bromododecane
C12 H25 Br
285.4±1.4
258.2
240.9
1-fluorododecane
C12 H25 F
280.5±5.6
252.5
235.3
212.8
227.7
246.2
227.9
258.3
235.3
252.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
dodecane
C12 H26
275.8±5.8
245.4
228.6
228.6
245.5
dodecan-1-ol
C12 H26 O
284.5±5.5
260.3
242.8
242.8
260.6
dodecane-1-thiol
C12 H26 S
291.4±0.4
266.7
248.6
N,N-dibutylbutan-1-amine
C12 H27 N
285.5±5.7
tributyl phosphate
1-(4-isothiocyanatophenoxy)-4-nitrobenzene
246.3
C12 H27 O4 P
322.8
C13 H8 N2 O3 S
246.8
435
acridine
C13 H9 N
acridophosphine
C13 H9 P
9H-fluorene
C13 H10
162.9±3.5
159.4
di(phenyl)methanone
C13 H10 O
170.1±3.4
178.5
phenyl benzoate
C13 H10 O2
192.7
ethyl naphthalene-2-carboxylate
C13 H12 O2
205.7
189.5
205.8
ethyl naphthalene-1-carboxylate
C13 H12 O2
205.5
189.3
205.5
156.9
172.7
234.2
253.6
175.1
190.1
phenylmethylbenzene
C13 H12
167.0±0.5
266.7
166.5
151.9
151.9
166.5
161.4
175.9
144.5
144.5
159.6
163.4
163.4
178.7
176.0
174.0±0.3
172.5
192.7
156.9
2,6-ditert-butylpyridine
C13 H21 N
methyl dodecanoate
C13 H26 O2
311.6±0.8
285.3
C13 H28
297.4±6.8
265.8
247.6
anthracene-9,10-dione
C14 H8 O2
197.9±4.0
189.9
175.1
9-bromoanthracene
C14 H9 Br
188.8
172.3
tridecane
253.5
188.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
CV (J/mol K)
9-chloroanthracene
C14 H9 Cl
anthracene
C14 H10
phenanthrene
C14 H10
186.6
171.2
171.2
186.9
175.6±1.6
170.8
155.3
155.3
171.0
177.9±0.9
170.2
154.4
154.4
170.5
436
2-(phenylmethyl)benzoic acid
C14 H12 O2
215.2
phenylmethyl benzoate
C14 H12 O2
182.5±3.7
211.7
194.0
benzyloxymethylbenzene
C14 H14 O
193.1±3.9
206.0
188.8
188.8
206.5
1-fluorotetradecane
C14 H29 F
326.5±6.5
293.3
273.3
273.3
293.2
anthracene-9-carbonitrile
C15 H9 N
195.5
179.9
179.9
195.6
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1-
C15 H30
311.2±6.2
299.1
pentadecane
C15 H32
343.6±7.9
306.6
285.6
285.6
306.7
pyrene
C16 H10
194.6±1.9
187.0
169.8
169.8
187.2
fluoranthene
C16 H10
195.2±3.9
188.1
170.7
170.7
188.1
1-phenylnaphthalene
C16 H12
205.9±4.1
188.4
1-bromohexadecane
C16 H33 Br
378.0±7.6
339.7
hexadecane
C16 H34
366.7±8.4
327.0
11H-benzo[b]fluorene
C17 H12
triphenylene
C18 H12
tetracene
C18 H12
methyl-cyclohexane
327.1
208.8
189.7
208.9
228.3±4.6
220.0
199.8
220.7
224.6±4.5
220.7
201.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
CV (J/mol K)
dibenzo[a,i]phenazine
C20 H12 N2
261.2
dibenzo[b,i]phenazine
C20 H12 N2
262.9
241.3
dibenzo[a,h]phenazine
C20 H12 N2
259.9
237.5
dibenzo[a,c]phenazine
C20 H12 N2
260.0
237.5
G4
W1BD
W1U
437
Table S9: Statistics of a linear fit of calculated to the experimental Enthalpy of formation
(∆ f H0 ) values according to y = ax. Uncertainties in the calculation results are used as weights
in the fit. Number of quantum calculations Nqn and the number of experimental data points
Nexp . Root mean square deviation (RMSD, kJ/mol) from experimental values, average relative deviation in % and the coefficient of determiniation R2 are given.
Source
CBS-QB3
G2
G3
G4
W1BD
W1U
Nqm
2123
2039
2042
2009
775
672
Nexp
1411
1414
1412
1388
494
425
a
RMSD
1.01
19.9
1.02
17.5
1.01
13.5
1.00
12.8
1.02
15.6
1.02
15.7
438
% Dev.
-7
-7
-5
-4
-7
-7
R2
99.6%
99.7%
99.8%
99.8%
99.8%
99.8%
Enthalpy of formation in the gas phase
439
Table S10: Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase. Outliers (exceeding an absolute
tolerance of 10 kJ/mol) are printed in bold blue, those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental
problem cases are also marked in italic red.
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
(E)-difluorodiazene
N2 F2
81.6±0.6 11
69.4
66.0
80.8
75.8
76.2
74.5
(Z)-difluorodiazene
N2 F2
69.1±0.6 11
64.8
60.6
74.9
70.8
70.4
69.0
FO
107.8
110.3
109.0
111.4
113.2
112.3
aluminium bromide oxide
AlBrO
-207.6
-189.7
-182.2
-173.2
aluminium tribromide
AlBr3
-481.7
-450.7
-433.1
-418.2
aluminium chloride oxide
AlClO
-253.0
-235.8
-235.6
-228.9
-242.1
-243.8
trichloroalumane
AlCl3
-621.7
-597.0
-599.0
-591.1
-608.6
-608.2
aluminium fluoride oxide
AlFO
-446.0
-428.7
-435.1
-428.8
-438.9
-441.1
trifluoroalumane
AlF3
-1207.7±2.7 11
-1224.2
-1204.1
-1214.5
-1212.5
-1224.2
-1225.2
trichloroarsane
AsCl3
-261.7±0.3 11
-276.4
-258.6
-251.9
-248.6
trifluoroarsane
AsF3
-785.8 11
-796.0
-818.1
-800.8
oxygen monofluoride
-417.8±10.4 11
440
-584.2±0.7 11
beryllium bromide chloride
BeBrCl
-317.0
-307.8
-299.4
-303.4
beryllium bromide fluoride
BeBrF
-527.8
-521.3
-515.6
-519.6
beryllium dibromide
BeBr2
-264.7
-251.2
-241.2
-242.9
beryllium chloride fluoride
BeClF
-578.7
-576.2
-573.4
-579.5
-588.2
-588.5
beryllium dichloride
BeCl2
-367.2
-361.8
-356.6
-362.1
-371.0
-370.9
-360.2 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
beryllium difluoride
BeF2
-796.0 12
-787.3
-788.5
-788.7
-793.1
-802.6
-803.4
beryllium oxide
BeO
136.4 12
141.5
150.8
159.8
136.9
128.8
127.0
beryllium selenide
BeSe
298.3
300.3
305.3
299.2
beryllium sulfide
BeS
263.6 12
284.3
284.7
286.8
278.8
278.5
277.6
oxo-oxoboranyloxy-borane
B2 O3
-839.9±5.5 11
-849.3
-857.0
-854.7
-845.0
BN
647.5 11
594.6
596.2
600.6
591.9
609.3
596.8
-1748.8
-1749.3
-1745.7
-1733.9
-1752.0
-1753.2
boron nitride
441
tetrafluoroborate
BF4−
tribromoborane
BBr3
-204.9±0.7 11
-267.8
-247.3
-228.6
-220.4
trichloroborane
BCl3
-403.2±0.5 11
-432.8
-427.1
-418.4
-414.3
-426.9
-426.6
trifluoroborane
BF3
-1135.7±0.2 11
-1150.3
-1151.1
-1148.8
-1139.0
-1156.2
-1157.1
boron phosphide
BP
581.0
572.5
573.1
576.5
587.1
584.3
bromine chloride
BrCl
14.6 11
-4.5
5.5
15.9
16.8
bromine fluoride
BrF
-58.5 12
-78.3
-75.2
-57.7
-60.7
molecular bromine
Br2
30.9 11
3.8
10.5
30.5
34.7
bromine pentafluoride
BrF5
-428.8±0.1 11
-411.4
-473.1
-429.9
-454.4
bromo(trifluoro)silane
BrF3 Si
-1331.9
-1294.6
-1306.9
-1305.7
calcium bromide chloride
CaBrCl
-444.2
-403.1
-422.5
calcium bromide fluoride
CaBrF
-563.7
-577.3
-578.7
-585.9
calcium bromide
CaBr2
-408.4
-367.9
-378.4
-380.6
-384.9 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
calcium chloride fluoride
CaClF
-599.8
-611.1
-621.9
calcium chloride
CaCl2
-471.5 12
-480.8
-439.1
-467.2
calcium fluoride
CaF2
-783.0±2.1 12
-722.3
-775.3
-768.6
calcium oxide
CaO
43.9 12
8.6
calcium selenide
CaSe
calcium sulfide
CaS
chlorine fluoride
-630.3
110.3
35.5
442
136.8
156.1
133.0
129.1
123.6 12
136.5
163.1
127.9
124.3
ClF
-51.9±2.8 11
-56.8
-58.6
-52.5
-56.1
-59.8
-60.3
chlorine oxide
ClO
101.8 11
104.3
110.3
108.2
107.5
101.9
102.5
molecular chlorine
Cl2
0.0 11
-7.6
5.6
4.6
2.4
-4.8
-4.7
SiClF3
-1318.0 12
-1388.3
-1351.2
-1371.0
-1372.8
-1390.4
-1391.2
difluorosilicon
F2 Si
-619.0 11
-638.9
-623.5
-633.7
-636.2
-641.9
-642.6
N-oxonitramide
N2 O3
83.8±1.9 11
74.9
76.6
93.5
79.6
90.5
87.3
fluorine azide
FN3
319.0
316.2
326.7
320.0
327.3
325.3
0.6
-0.3
-197.5
-197.3
chloro(trifluoro)silane
F2
0.0 11
-3.6
1.3
2.8
3.2
oxogermanium
GeO
-46.2 11
-70.2
-55.8
-48.8
-46.3
selenoxogermanium
GeSe
91.2
96.1
111.7
117.4
sulfanylidenegermanium
GeS
92.0 11
71.5
79.4
88.6
90.8
lithium bromide
LiBr
-154.0 12
-160.4
-157.2
-150.1
-145.9
lithium chloride
LiCl
-195.7 12
-196.2
-192.2
-192.6
-189.8
molecular fluorine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-343.7
-344.2
181.1
181.2
∆ f H0 (kJ/mol)
lithium fluoride
LiF
lithium potassium
lithium sodium
-338.0±4.0 12
443
-336.1
-340.7
-338.1
-337.2
KLi
170.7
163.3
160.1
173.1
LiNa
178.1
171.2
167.6
179.3
magnesium bromide chloride
BrClMg
-378.9
-360.0
-350.0
-353.6
magnesium bromide fluoride
BrFMg
-540.9
-528.0
-516.0
-519.5
magnesium dibromide
MgBr2
-340.2
-321.2
-304.2
-305.9
magnesium chloride fluoride
ClFMg
-580.2
-566.8
-562.6
-568.4
-566.0
-566.3
magnesium dichloride
MgCl2
-392.5±0.1 12
-417.7
-398.4
-396.1
-401.8
-402.5
-402.2
magnesium difluoride
MgF2
-726.8 12
-741.5
-733.6
-728.6
-734.6
-729.1
-729.9
magnesium oxide
MgO
58.2±0.1 12
135.4
144.6
151.5
162.6
149.5
142.6
magnesium selenide
MgSe
191.0
196.5
203.5
198.5
magnesium sulfide
MgS
199.7
205.6
207.0
201.1
209.5
208.0
nitrate
NO3−
-324.3
-320.6
-309.9
-314.5
86.7
87.5
91.2
89.0
284.3
286.1
283.1
280.0
-302.9 12
145.2 12
90.6±0.5 11
nitric oxide
NO
azanylidynearsane
AsN
nitrogen dioxide
NO2
33.1±0.1 11
24.9
29.9
34.0
molecular nitrogen
N2
0.0 11
3.3
5.1
azanylidynephosphane
NP
171.5 11
180.7
179.0
sulfidonitrogen
NS
271.2
-309.2
93.9
92.7
29.3
37.9
36.0
8.7
-1.4
3.3
2.2
180.5
176.2
187.0
185.4
271.6
280.4
279.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
444
nitrogen trichloride
Cl3 N
263.0 9
204.4
217.5
223.4
223.8
220.3
220.3
nitrogen trifluoride
NF3
-132.1±0.1 11
-146.0
-148.1
-132.8
-134.5
-136.0
-137.5
nitrosyl bromide
BrNO
82.2±0.1 11
65.2
68.3
86.5
87.2
nitrosyl chloride
NClO
51.8±0.1 11
48.5
48.2
55.8
54.8
56.1
54.9
nitrosyl fluoride
FNO
-66.2±0.5 11
-91.1
-98.2
-88.0
-88.9
-85.1
-86.7
nitrous oxide
N2 O
81.9±0.2 11
76.8
84.2
89.2
79.5
85.6
83.9
nitryl fluoride
FNO2
-108.8 12
-128.4
-128.5
-118.4
-121.0
-115.7
-117.6
nitryl chloride
ClNO2
12.4±0.3 11
-1.8
-1.1
10.0
9.0
12.1
molecular oxygen
O2
0.0 11
-3.5
10.1
4.6
0.9
1.0
0.1
ozone
O3
142.7 11
141.5
137.8
146.0
143.0
153.4
151.2
-274.6
-245.0
-258.0
-271.6
3.5
25.6
16.4
-4.2
-11.5
-13.0
O4 P−−−
-15.4
-6.8
-13.3
-36.1
-19.3
-21.4
arsenic monophosphide
AsP
182.2
185.8
186.0
184.8
hexafluorophosphate
F6 P−
-2227.8
-2213.5
-2208.3
-2217.0
-2233.9
-2235.6
trichlorophosphane
PCl3
-287.8±1.0 11
-303.3
-271.0
-276.0
-277.1
trifluorophosphane
PF3
-958.2±0.5 11
-952.5
-936.7
-938.8
-951.7
-962.8
-963.7
phosphorus(V) oxychloride
Cl3 OP
-559.2±0.8 11
-577.1
-540.8
-547.8
-549.8
-567.8
-568.2
phosphorus(V) oxyfluoride
PF3 O
-1254.3 11
-1264.9
-1234.8
-1241.3
-1258.1
-1270.8
-1272.1
perchlorate
ClO4−
perchloryl fluoride
ClFO3
phosphate
-22.6±1.4 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
potassium bromide
KBr
-180.1 12
-191.6
-184.6
-184.1
-177.6
potassium chloride
KCl
-214.7±0.1 11
-183.2
-209.8
-217.2
-210.5
potassium fluoride
KF
-326.8 12
-315.1
-330.0
-319.8
-317.4
potassium lithium oxide
KLiO
-61.7
-95.5
selenium dioxide
O2 Se
-122.0
-125.7
-108.8
-108.7
selenium oxide sulfide
OSSe
28.1
29.0
46.6
46.3
445
silicon monosulfide
SiO
109.2±4.6 11
104.7
115.1
110.7
112.4
111.6
110.9
oxoniumylidynesilanide
SiO
-99.6 11
-106.4
-96.5
-100.4
-99.9
-100.8
-102.4
sodium bromide
NaBr
-143.7±0.5 11
-158.8
-160.4
-153.7
-146.8
sodium chloride
NaCl
-181.7±0.6 12
-185.9
-187.6
-187.7
-181.0
-182.6
-182.4
sodium fluoride
NaF
-290.4±0.1 12
-280.1
-296.4
-295.5
-291.0
-287.1
-287.9
-86.3
-87.4
sodium lithium oxide
LiNaO
-75.1
-73.8
sodium potassium oxide
KNaO
18.0
-9.5
sulfate
O4 S−−
-610.6
-579.5
-592.6
-608.1
-607.4
-609.1
sulfur dioxide
SO2
-296.9±0.1 11
-297.7
-276.1
-281.1
-291.8
-296.7
-298.1
fluoro thiohypofluorite
SF2
-296.6 12
-287.9
-285.9
-283.0
-293.8
-299.8
-300.6
sulfur trioxide
SO3
-395.7±0.1 11
-395.6
-367.5
-374.6
-387.7
-396.0
-397.7
sulfur hexafluoride
SF6
-1220.5 11
-1211.4
-1205.6
-1195.8
-1219.1
-1240.4
-1241.9
sulfur monofluoride
FS
-216.9
-214.8
-215.8
-218.4
-220.6
-221.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
446
sulfur tetrafluoride
SF4
-763.2 11
-753.9
-754.0
-748.1
-767.4
-784.9
-786.2
1,1,2,2-tetrafluorohydrazine
N2 F4
-8.4 11
-43.8
-47.0
-21.3
-27.4
-27.2
-29.3
tetrafluorosilane
SiF4
-1615.0±0.1 11
-1624.8
-1586.3
-1611.4
-1614.6
-1629.1
-1630.3
thionitrosyl chloride
ClNS
257.2
262.1
263.1
262.7
265.9
265.5
thionitrosyl fluoride
FNS
149.5
149.5
154.1
154.7
158.4
157.3
thiazyl fluoride
FNS
-7.2
-6.4
-5.8
-12.7
-9.7
-11.0
thionyl chloride
SOCl2
-212.5 11
-209.4
-180.3
-187.3
-190.7
-204.5
-205.0
trichloro(fluoro)silane
SiCl3 F
-841.0 12
-924.0
-885.8
-896.3
-895.3
-917.1
-917.1
trifluoramine oxide
F3 NO
-186.5
-187.5
-171.8
-173.1
-168.9
-170.9
boron monofluoride
BF
-122.2 11
-118.3
-121.3
-119.9
-117.8
-121.0
-121.3
sulfur dichloride
SCl2
-17.6 12
-28.5
-6.2
-9.5
-14.1
-24.9
-24.7
fluorooxy hypofluorite
F2 O2
19.2 11
21.8
30.8
38.4
35.1
36.3
34.9
difluorine monoxide
F2 O
24.6±0.1 11
16.0
22.1
27.0
26.7
25.3
23.8
arsenic trinitrogen
AsN3
689.8
685.1
693.1
685.0
selenium hexafluoride
SeF6
-1117.0 11
-1112.1
-1185.8
-1129.4
-1157.1
tetrachlorogermane
GeCl4
-500.7±8.5 11
-578.9
-563.3
-523.3
-519.7
tetrafluorogermane
GeF4
-1190.2 11
-1244.9
-1226.9
-1219.5
-1225.8
sulfuryl fluoride
SO2 F2
-758.6 12
-753.1
-727.3
-735.5
-758.5
-769.8
-771.3
tetrachloroalumanuide
AlCl4−
-1183.0
-1145.6
-1153.6
-1142.2
-1163.4
-1162.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
tetrafluoroalumanuide
447
AlF4−
-1961.8
-1940.5
-1957.7
-1953.8
-1960.5
-1961.7
monochloro-trifluoroaluminate
AlClF3−
-1769.7
-1744.4
-1759.8
-1753.1
-1765.1
-1765.9
dichloro-difluoroaluminate
AlCl2 F2−
-1575.2
-1545.9
-1559.2
-1550.4
-1566.5
-1566.9
trichloro-monofluoroaluminate
AlCl3 F−
-1379.5
-1346.0
-1356.9
-1346.5
dioxidophosphanyl phosphite
O5 P2−4
-1114.5
-1079.9
-1083.9
-1089.8
-1101.7
-1104.9
-275.6
-275.9
-169.3
-170.6
51.9
51.5
aluminium monofluoride
AlF
-265.7±3.3 5
-276.9
-271.6
-276.0
-275.2
bromine monoxide
BrO
116.7±12.8 11
116.0
123.4
132.0
132.9
bromine dioxide
BrO2
152.0 11
146.4
141.9
157.2
156.9
calcium monochloride
CaCl
457.6
502.5
478.4
470.4
trifluoro-λ 3 -chlorane
ClF3
-160.3±2.0 11
-152.0
-161.4
-151.4
-161.7
oxocopper
CuO
306.3 12
297.5
fluorogallium
FGa
-251.9 11
-250.8
-240.0
-238.2
-236.8
lithium monoxide
LiO−
60.2
56.0
difluorogermanium
F2 Ge
-556.1
-541.5
-545.0
-546.6
thionyl difluoride
SOF2
-543.9 12
-579.6
-574.3
-571.3
-586.7
-597.1
-598.4
phosphorus monoxide
OP
-28.5 11
-36.1
-26.9
-31.7
-40.7
-26.8
-28.3
sulfur monoxide
OS
5.7±0.9 11
0.2
16.1
7.2
5.9
5.1
4.5
disulfur monoxide
S2 O
-56.5 12
-56.4
-37.1
-41.5
-49.1
-55.5
-56.5
oxotitanium
TiO
54.4 12
42.8
68.0
53.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
selenium tetrafluoride
F4 Se
-683.8
-797.4
-763.1
thiazyl trifluoride
F3 NS
-334.8
-319.7
-321.6
-349.7
-359.8
-361.4
trifluoro(sulfanylidene)-λ 5 -phosphane
PSF3
-1009.1 12
-1004.1
-970.6
-979.7
-994.9
-1009.2
-1010.0
thiothionyl fluoride
S2 F2
-401.4 12
-318.1
-307.6
-310.5
-323.6
-334.2
-334.8
difluorozinc
F2 Zn
-525.1
-526.0
TiCl2 F2
-1245.7
-1226.5
titanium dichloride difluoride
448
iron difluoride
FeF2
-389.5 12
-473.4
iron sulfide
FeS
370.8 12
200.0
nickel dichloride
NiCl2
-73.9 12
-187.6
zinc oxide
ZnO
-123.0 9
217.4
cobalt oxide fluoride
CoFO
titanium tetrafluoride
TiF4
-1551.4 12
titanium tetrachloride
TiCl4
-762.7±0.9 11
nickel difluoride
264.0
161.0
-24.0
-1642.1
-864.9
-826.5
NiF2
-406.0
-417.5
titanium trichloride fluoride
TiCl3 F
-1053.5
-1025.3
zinc chloride fluoride
ZnClF
-410.3
iron oxide
FeO
manganese trifluoride
MnF3
zinc dichloride
ZnCl2
251.0 9
-18.6
150.3
-914.3
-266.1 11
-293.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
62.5
62.7
-325.7
-326.2
-445.2
-446.4
∆ f H0 (kJ/mol)
titanium chloride trifluoride
TiClF3
58.9±0.1 11
449
-1441.8
-1431.6
48.2
81.2
75.6
61.1
200.4
181.2
186.9
123.1
117.2
131.1
-312.3
-304.5
-303.8
-316.1
white phosphor
P4
tricyclo[1.1.0.02,4]tetraarsane
As4
162.9
copper bromide
CuBr
79.5
copper chloride
CuCl
91.1 12
56.9
copper fluoride
CuF
-12.6 12
-20.2
sodium potassium
NaK
130.0
iron selenide
FeSe
209.5
nickel dibromide
NiBr2
-146.2
nickel selenide
NiSe
77.7
nickel sulfide
NiS
oxonickel
NiO
difluorodisulfane
S2 F2
357.4 12
120.1
122.3
-336.4 12
sulfite
SO3− −
-272.0
-260.3
-266.0
-283.2
thiosulfate
S2 O3− −
-450.2
-414.0
-432.1
-442.2
zinc sulfide
ZnS
-58.6 9
255.2
255.0
trichlorogallane
Cl3 Ga
-447.7 9
-491.4
-466.2
-447.6
-442.8
tetrachlorosilane
Cl4 Si
-661.3±2.9 11
-696.9
-657.4
-664.1
-661.2
-683.0
-683.1
Li2
215.9 11
215.3
207.4
206.7
217.2
216.0
216.0
dilithium
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
disilicon
Si2
594.0 11
640.4
637.4
629.8
632.9
650.2
648.1
diphosphorus
P2
144.0 11
142.2
149.0
148.4
145.3
149.1
148.3
disulfur
S2
128.5±0.1 11
121.5
142.0
132.1
130.3
123.1
122.9
pentafluorophosphorane
PF5
-1594.4±0.1 11
-1575.0
-1570.2
-1568.5
-1588.0
-1589.2
pentachlorophosphorane
PCl5
-367.6±8.5 11
-396.5
-362.4
-374.0
-347.9
Cl2 O2 S
-359.4±5.3 11
-360.2
-327.1
-337.3
-345.7
-357.8
-358.8
17.5
-13.2
-20.1
36.2
24.3
24.2
-10.9
-17.8
-22.8
-35.7
-35.4
-170.9
-168.6
-179.8
-179.8
15.1
12.4
sulfuryl dichloride
450
thiothionyl dichloride
Cl2 S2
disulfur dichloride
Cl2 S2
-16.7±0.1 12
dichlorosilylene
SiCl2
-168.6±3.3 ?
-185.8
-165.5
dialuminium hexachloride
Al2 Cl6
-1295.8±3.3 5
-1379.5
-1323.7
dinitrogen tetroxide
N2 O4
9.6±1.0 11
-6.4
-2.3
13.9
3.4
difluoroboranyl(difluoro)borane
B2 F4
-1435.9±5.9 11
-1451.3
-1455.8
-1454.9
-1435.3
fluorine monoxide
OF
109.0 11
107.8
110.3
109.0
111.4
113.1
112.3
oxosilylene
SiO
-106.4
-96.5
-100.4
-99.9
-101.0
-102.4
azide
N3−
190.5
192.6
198.6
184.7
194.3
192.8
NO2+
952.8
954.8
961.3
950.8
961.1
958.7
beryllium bromide hydroxide
BeBrOH
-449.5
-441.0
-436.8
-440.2
beryllium chloride hydroxide
BeClOH
-500.1
-495.7
-494.1
-499.3
-509.6
-509.9
beryllium fluoride hydroxide
BeFOH
-705.9
-705.5
-706.5
-712.1
-721.8
-722.6
nitronium
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
428.3
428.4
432.2
432.2
∆ f H0 (kJ/mol)
λ -borane
BH
442.7 11
431.0
427.8
451
calcium bromide hydroxide
CaBrOH
-475.5
-493.1
-502.0
calcium chloride hydroxide
CaClOH
-509.6
-536.1
-545.9
calcium fluoride hydroxide
CaFOH
-615.3
-681.1
-695.5
dibromoarsine
AsBr2 H
-377.3
-354.2
-335.5
-328.2
dibromoborane
HBBr2
-159.9
-149.0
-134.0
-128.6
dichloroarsine
HAsCl2
-434.6
-421.9
-414.9
-414.5
dichloroborane
HBCl2
-270.0
-268.5
-260.9
-259.3
-269.1
-269.0
dichlorophosphane
Cl2 HP
-185.2
-160.9
-161.3
-164.3
-179.6
-179.4
difluoramine
F2 HN
-69.8
-70.9
-60.3
-61.1
-63.7
-65.0
difluoroarsine
AsF2 H
-753.3
-766.4
-751.0
-757.2
difluoroborane
BF2 H
-747.3
-748.9
-746.3
-739.7
-753.0
-753.7
difluorophosphane
F2 HP
-578.3
-565.8
-564.0
-572.5
-581.9
-582.6
hydrogen azide
HN3
294.1 11
291.7
292.1
297.2
288.9
294.1
292.9
hydrogen bromide
HBr
-36.3±0.1 11
-55.8
-48.3
-36.4
-34.1
hydrogen chloride
HCl
-92.3±0.1 11
-97.1
-93.9
-91.7
-90.4
-96.7
-96.6
hydrogen fluoride
HF
-272.9±0.5 11
-276.5
-276.9
-273.5
-273.6
-276.3
-276.5
hydrogen phosphate
HO4 P−−
-916.0
-892.6
-901.9
-911.1
-910.0
-911.8
hydrogen sulfate
HO4 S−
-955.5
-922.4
-935.3
-947.6
-956.8
-958.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
λ 1 -oxidane
HO
hydroxide
HO−
hypochlorous acid
HOCl
hypofluorous acid
HFO
λ 1 -azane
HN
lithium hydride
lithium hydroxide
39.0 11
36.9
37.9
35.2
36.1
36.0
35.9
-133.6
-142.9
-136.3
-144.7
-140.3
-141.0
-81.4
-76.8
-72.9
-74.3
-80.8
-81.1
-93.3
-89.3
-85.5
-85.3
-88.6
-89.6
354.0±3.5 11
361.1
360.8
352.8
355.7
358.8
358.8
LiH
140.0±0.9 12
140.7
136.6
138.1
137.3
138.9
138.9
LiOH
-231.7±3.7 11
-237.3
-238.5
-237.9
-238.1
-242.2
-242.7
-76.6±2.4 11
452
magnesium bromide hydroxide
HBrMgO
-452.1
-435.0
-427.8
magnesium chloride hydroxide
HClMgO
-491.0
-476.4
-474.2
-479.6
-477.4
-477.6
magnesium fluoride hydroxide
HFMgO
-642.3
-637.2
-645.3
-645.1
-645.9
-147.6
-144.6
-133.1
-137.5
-135.8
-137.5
102.8
102.5
110.5
105.0
108.0
106.9
-134.2±0.2 11
nitric acid
HNO3
nitroxyl
HNO
nitrous acid
HNO2
-78.6±1.6 11
-84.6
-85.9
-75.3
-79.7
-77.8
-79.0
perchloric acid
ClHO4
-129.3 9
5.3
33.0
22.6
6.6
-3.0
-4.5
phosphoxide hydrodoxide
HO2 P−
-455.4
-442.1
-442.4
-446.6
-451.6
-452.8
KH
123.0 12
130.1
135.3
132.1
133.9
potassium hydroxide
KOH
-232.3±0.4 11
-200.2
-224.5
-217.7
-217.9
sodium hydride
HNa
124.3 12
140.6
133.3
134.5
136.0
142.1
142.0
NaOH
-195.5±3.9 11
-180.2
-195.9
-193.5
-190.8
-185.1
-185.6
potassium hydride
sodium hydroxide
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
trichlorosilicon
SiHCl3
-501.8±9.7 11
-519.0
-487.6
-490.8
-489.6
trifluorosilane
SiHF3
-1200.8 12
-1211.4
-1182.1
-1197.6
-1202.1
HS
142.9±0.3 11
140.3
144.2
141.1
142.6
140.3
140.4
HNOS
-35.7
-20.7
-22.7
-30.7
-35.9
-37.1
HOP
-97.9
-88.2
-86.0
-89.0
-89.5
-90.7
zinc bromide hydroxide
ZnBrOH
-321.3
-310.1
titanium trichloride hydroxide
TiCl3 OH
-997.5
nickel chloride hydride
NiClH
-30.6
zinc chloride hydride
ZnClH
-83.1
nickel fluoride hydride
NiFH
-135.0
zinc fluoride hydride
ZnFH
-206.6
zinc fluoride hydroxide
ZnFOH
-470.5
zinc chloride hydroxide
ZnClOH
-351.2
oxido-oxo-ammonium
HNO2
-51.7
-51.1
-41.9
-46.6
-42.5
-44.2
CuH
281.0
copper hydroxide
CuOH
37.4
copper thiol
CuSH
160.0
sulfanyloxidanyl
HSO
-31.0
-18.0
-22.7
-23.9
-24.7
-24.6
hydroxysulfanyl
HOS
-103.2
-114.6
-112.8
-97.6
-104.7
-105.1
λ 1 -sulfane
thionylimide
oxophosphane
453
copper hydride
-468.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
berillium-monohydride
BeH
345.0
347.8
343.7
334.0
338.0
338.0
beryllium dihydride
BeH2
171.3
169.9
171.8
161.9
163.9
163.9
beryllium hydroxide
BeO2 H2
-622.1
-621.6
-623.9
-627.6
-637.4
-638.1
bromoarsine
AsBrH2
-285.8
-277.3
-264.8
-262.0
calcium hydroxide
CaH2 O2
-539.2
-592.0
-591.2
-607.9
chloroarsine
H2 AsCl
-315.4
-308.4
-302.3
-303.0
chloroborane
H2 BCl
-92.4
-94.3
-88.9
-88.4
-94.7
chlorophosphane
H2 ClP
-81.1
-65.6
-62.9
-65.6
-76.5
-76.4
125.5 12
-610.8±0.1 12
454
dichlorosilane
Cl2 H2 Si
-320.5 12
-335.1
-313.0
-312.7
-312.4
-330.2
-330.2
difluorosilane
SiH2 F2
-790.8 12
-784.8
-764.4
-771.3
-775.0
-787.2
-787.9
dihydrogenphosphate
H2 O4 P
-1301.5
-1271.7
-1280.3
-1288.3
-1298.4
-1299.8
sulfuric acid
H2 SO4
-726.9
-695.2
-705.1
-719.1
-733.6
-735.1
dihydroxy-fluorophosphine
FH2 O2 P
-840.9
-824.9
-825.8
-833.5
-846.3
-847.1
monofluoroamine
FH2 N
-30.3
-30.9
-24.3
-24.7
-28.4
-29.3
fluoroarsine
AsFH2
-459.9
-467.0
-455.7
-459.4
fluorophosphane
FH2 P
-258.3
-249.1
-245.1
-249.5
-257.1
-257.5
-735.2±0.1 12
molecular hydrogen
H2
0.0 11
-4.7
-4.5
-1.9
-1.4
-0.1
-0.1
hydrogen peroxide
H2 O2
-136.1±0.1 11
-141.0
-135.4
-131.3
-132.6
-137.4
-138.2
hydrogen selenide
H2 Se
29.7 11
16.1
21.2
31.7
32.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-19.4
-25.1
-25.1
-548.6
-549.4
∆ f H0 (kJ/mol)
hydrogen sulfide
magnesium hydroxide
bromoborane
oxidane
nitramide
nickel dihydride
H2 S
-20.6±0.1 11
-25.8
-20.2
-18.8
H2 MgO2
-566.4
-545.9
-545.2
BBrH2
-37.8
-36.1
-26.2
-23.7
-243.5
-243.0
-240.4
-240.1
-244.8
-245.1
H2 N2 O2
-5.6
-4.0
7.5
2.4
2.3
0.6
H2 Ni
167.9
H2 O
-241.8 11
455
difluoro manganese amine
MnF2 NH2
-695.1
titanium dichloride dihydroxide
TiCl2 O2 H2
-1123.9
zinc dihydride
ZnH2
151.2
iron dihydride
FeH2
275.5
298.1
oxogermane
H2 GeO
-2.0
3.0
23.2
24.2
silanone
SiH2 O
-111.2
-100.4
-100.0
-100.5
-106.5
-107.8
copper amine
CuNH2
253.4
copper arsine
CuAsh2
-28.8
copper phosphine
CuPH2
213.8
-1103.5
amino
NH2
186.8±2.7 11
188.5
188.3
186.3
186.1
185.3
185.2
λ 2 -silane
SiH2
272.8±2.9 ?
260.9
260.4
263.7
263.8
263.0
263.0
phosphanide
PH2
8.6
17.2
13.9
16.7
11.7
11.8
phosphino radical
PH2
130.7
137.5
136.4
137.2
133.5
133.5
138.5±0.4 ?
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
diazene
N2 H2
201.6
200.3
206.1
200.2
200.6
200.0
disilyne
H2 Si2
450.9
449.8
448.6
453.0
460.5
459.3
1,1,1-trifluorodisilane
F3 H3 Si2
-1163.2
-1133.1
-1149.3
-1151.1
aluminium hydroxide
H3 AlO3
-985.3
-981.3
-989.0
-975.8
-987.2
-988.2
456
arsine
AsH3
66.4 11
69.8
78.4
82.5
82.2
borane
BH3
89.2 11
93.1
89.1
91.3
91.5
89.4
89.4
boric acid
BH3 O3
-992.9±1.1 11
-995.4
-1000.6
-994.4
-989.3
-1006.2
-1007.1
bromosilane
SiH3 Br
-78.2 12
-104.6
-90.9
-79.6
-76.6
chlorogermane
H3 ClGe
-114.0
-103.3
-74.6
-74.6
chlorosilane
SiH3 Cl
-152.8
-140.0
-136.8
-136.8
-149.5
-149.5
phosphonous acid
H3 O2 P
-480.9
-467.3
-465.6
-469.4
-480.7
-481.4
fluorogermane
FGeH3
-275.2
-259.3
-241.2
-243.4
fluorosilane
SiH3 F
-368.0
-356.1
-355.8
-357.9
-367.4
-367.8
GeH3 N3
312.2
326.2
351.8
341.3
oxidanium
H3 O+
600.6
599.3
603.1
603.0
595.5
595.4
arsinous acid
H3 AsO
-412.1
-413.4
-404.6
-406.1
hydroxylamine
H3 NO
-50.0 9
-46.7
-45.1
-39.9
-41.3
-46.1
-46.7
H3 P
5.4 11
1.6
8.3
12.9
11.7
6.1
6.1
H3 O4 P
-1195.0 9
-1102.1
-1120.9
-1128.6
-1088.0
-1103.2
-1104.7
azidogermane
phosphane
phosphoric acid
-141.8 12
-376.6 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-47.0
-47.2
∆ f H0 (kJ/mol)
azane
NH3
-45.9±0.1 11
-43.8
-45.2
-42.5
-42.5
-768.9
-770.2
-777.7
189.9
194.7
195.6
196.3
191.0
191.1
phosphorous acid
H3 O3 P
-788.8
cobalt trihydride
H3 Co
476.0
TiClO3 H3
-1242.3
titanium chloride trihydroxide
457
λ 3 -silane
SiH3
iminoazanium
N2 H3
959.4
957.1
964.1
959.4
956.9
956.1
hydrazyl radical
N2 H3
225.4
226.6
226.6
225.3
221.5
221.4
azanium
NH4+
632.1
632.0
634.9
636.9
629.9
629.8
germane
GeH4
90.8 11
37.4
48.4
71.5
71.6
hydrazine
N2 H4
95.4 11
99.7
98.8
103.9
100.7
94.5
94.1
phosphonium
H4 P+
746.5
754.0
764.9
764.8
753.4
753.4
hydroxysilane
H4 OSi
-294.7
-286.6
-284.8
-283.9
-294.2
-294.6
BF2 H4 P
-615.5
-600.4
-600.6
-609.9
-624.4
-625.0
digermene
H4 Ge2
-474.2
-466.0
-442.0
-429.4
silanethiol
H4 SSi
-41.3
-29.1
-26.7
-28.6
-39.7
-39.8
silane
H4 Si
21.2
24.5
29.9
30.1
24.0
24.0
boranylborane
B2 H4
193.8
184.8
silylidenesilane
Si2 H4
265.8
269.1
273.0
272.4
267.9
267.9
fluorodisilane
H5 FSi2
-317.7
-309.5
-308.8
-306.7
-320.8
-321.4
difluorophosphineborane
200.4±2.5 ?
34.3 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
silylphosphane
H5 PSi
25.0
30.5
36.1
39.4
29.0
28.9
silylsilanide
Si2 H5
218.8
224.5
226.4
225.3
216.0
216.1
diborane(6)
B2 H6
25.7
17.7
20.0
19.1
12.0
12.0
digermoxane
H6 Ge2 O
-905.8
-890.6
-841.7
-845.3
disiloxane
H6 OSi2
-369.4
-346.8
-347.4
-349.8
-363.5
-364.0
62.6
66.1
72.4
72.2
61.2
61.0
-81.0
-65.6
-63.0
-64.3
-78.1
44.6
39.1
disilane
disilazane
Si2 H6
37.7±2.9 11
80.2±0.2 11
H7 NSi2
458
pentaborane(9)
B5 H9
73.2 11
tetraborane(10)
B4 H10
66.1 11
49.3
36.7
36.3
33.7
18.7
18.8
hexaborane(10)
B6 H10
94.6 11
79.7
68.4
59.7
54.4
35.9
36.1
244.4
240.6
242.5
243.0
244.7
244.2
-681.3
-681.9
-658.8
-650.2
-235.8
-247.3
-232.0
-241.0
-231.6
-233.3
-401.0
-405.1
-398.9
-397.5
-396.1
-397.5
353.3
349.6
356.3
359.7
fluoromethylidyne
CF
bromo(trifluoro)methane
CBrF3
carbonate
CO3− −
-648.9±0.7 11
-393.5±0.1 11
carbon dioxide
CO2
carbon monoselenide
CSe
carbon monosulfide
CS
280.1±0.3 11
277.1
275.6
275.4
275.1
281.8
280.7
carbon monoxide
CO
-110.5 11
-112.6
-118.3
-111.7
-114.6
-111.0
-112.2
tetrachloromethane
CCl4
-95.8±0.1 11
-126.3
-108.7
-104.0
-98.8
-106.2
-105.9
tetrafluoromethane
CF4
-930.6±5.6 11
-948.8
-957.2
-937.5
-933.4
-946.3
-947.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
carbonyl difluoride
CF2 O
-639.4±0.6 11
-617.3
-622.0
-610.1
-607.6
-613.9
-615.2
chloro(trifluoro)methane
CClF3
-706.9±2.2 11
-728.3
-732.6
-715.0
-709.0
-722.5
-723.4
carbononitridic chloride
CNCl
136.5±2.8 11
129.2
131.5
133.1
130.8
134.0
133.2
carbononitridic fluoride
CNF
36.0 12
5.2
3.5
7.4
7.8
8.3
7.1
dibromo(difluoro)methane
CBr2 F2
-386.6 12
-428.1
-417.8
-392.4
-380.7
dichloro(difluoro)methane
CCl2 F2
-486.6±8.0 11
-516.9
-514.8
-501.0
-493.5
-506.5
-507.0
-198.8
-207.5
-195.3
-194.4
-198.1
-198.9
difluoromethene
trichloro(fluoro)methane
459
carbon disulfide
selanylidenemethanone
CF2
CCl3 F
-286.2±3.5 12
-315.6
-306.1
-296.8
-289.3
-300.5
-300.6
CS2
117.0±0.2 11
101.3
107.6
102.9
104.1
112.5
111.7
-102.2
-98.5
-93.1
-88.9
COSe
bromo trichloro methane
CBrCl3
-40.2±1.5 11
-86.7
-65.6
-54.9
-47.8
sulfanylidenemethanone
COS
-140.2±2.1 11
-152.2
-150.2
-150.5
-149.1
-144.8
-145.8
thiocarbonyl dichloride
CCl2 S
29.2
42.4
42.1
43.5
42.0
41.9
trifluoro(nitro)methane
CF3 NO2
-688.2
-696.8
-672.0
-671.2
-674.2
fluoromethylidyne cation
CF+
1123.7
1111.5
1124.4
1123.0
1124.0
1123.3
cyanogen bromide
CNBr
186.2 11
167.0
168.9
177.3
176.7
CBrClF2
-433.3±2.7 12
-472.0
-466.4
-446.6
-436.9
cyano-radical
CN
438.3±0.9 11
445.8
448.8
446.5
442.3
445.3
448.1
trifluoromethyl radical
CF3
-471.3±8.0 11
-477.6
-480.3
-470.0
-471.7
-476.5
-477.4
bromo-chloro-difluoromethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
carbonyl dichloride
COCl2
-219.6±0.8 11
-234.9
-232.0
-223.6
-221.8
-227.8
-228.7
460
λ 2 -azanylidenemethanone
NCO
122.9
122.7
121.8
122.8
129.8
129.0
(fluoromethylidyne)phosphane
CFP
55.6
55.5
58.4
59.5
64.9
63.7
(chloromethylidyne)phosphane
CClP
186.9
192.4
192.7
191.4
199.2
198.3
(bromomethylidyne)phosphane
CBrP
227.9
232.8
240.2
240.6
thiocyanate
CNS−
-59.8
-52.5
-57.3
-58.8
-53.9
-54.7
(fluoromethylidyne)arsine
CFAs
133.2
133.9
130.8
134.8
(chloromethylidyne)arsine
CclAs
263.7
270.5
264.6
265.8
(bromomethylidyne)arsine
CbrAs
304.5
310.7
312.1
314.7
carbon-sulfide-selenide
CSSe
155.5
161.8
162.8
166.9
carbon diselenide
CSe2
210.3
216.6
223.6
230.0
bromo-chloro-fluoromethane
CHBrClF
-229.8 12
-260.1
-250.8
-235.2
-228.6
chloro(difluoro)methane
CHClF2
-482.3±0.6 11
-497.3
-498.6
-485.8
-481.6
-493.6
-494.3
dichloro(fluoro)methane
CHCl2 F
-284.1±1.1 12
-301.6
-296.5
-287.2
-283.1
-295.1
-295.4
formyl fluoride
CHFO
-390.1
-393.9
-385.1
-383.9
-387.2
-388.4
oxidoazaniumylidynemethane
CHNO
164.8
168.2
169.4
167.1
171.3
169.6
hydroxyazaniumylidynemethane
CHNO
228.5
228.2
232.9
228.8
232.7
231.5
hydrogen carbonate
CHO3−
-737.9
-740.1
-729.6
-730.2
-731.5
-733.0
132.6
130.2
131.0
128.1
130.7
129.7
formonitrile
HCN
133.0±2.5 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
methanidylidyneazanium
isocyanic acid
methylidyne
CHN
192.3
190.8
192.2
190.7
192.3
191.4
CHNO
-121.7
-123.9
-120.7
-119.7
-119.8
-121.0
595.9
593.8
590.4
591.4
595.3
595.2
1621.1
1621.0
223.8
222.9
CH
596.0±0.3 11
methyliumylidene
CH+
1616.5
1612.8
1616.9
1617.4
methylidynearsane
CHAs
3.9
10.7
1.4
1.2
methylidynephosphane
CHP
218.5
219.2
217.7
216.9
461
bromoform
CHBr3
19.1±4.1 11
-4.5
16.5
40.4
49.1
chloroform
CHCl3
-103.0±0.3 11
-121.4
-108.3
-103.6
-101.1
-111.8
-111.6
fluoroform
CHF3
-695.7±1.8 11
-709.1
-714.5
-699.8
-696.5
-706.9
-707.9
-369.4
-372.9
-362.9
-361.7
-369.1
-370.1
123.8
127.2
124.1
125.4
128.7
127.9
-422.9
-423.9
-620.2
-621.5
carboimidic difluoride
CHF2 N
isothiocyanic acid
CHNS
127.6 11
carbonochloridic acid
CHO2 Cl
-426.9
-427.6
-417.4
-415.7
carbonobromidic acid
CHO2 Br
-385.0
-382.1
-366.1
-361.7
carbonofluoridic acid
CHO2 F
-622.9
-626.7
-615.2
-613.5
bromodifluoromethane
CHBrF2
-426.1±2.3 11
-453.0
-449.1
-430.4
-423.3
methanone
CHO
42.5±0.9 11
40.3
38.8
40.6
38.8
41.1
39.7
fluoromethylene
HCF
145.2
138.4
145.8
146.4
146.0
145.5
methylidynearsine
CHAs
299.9
303.7
296.0
297.2
1H-tetrazole
CH2 N4
328.2
334.4
343.8
330.6
330.8
329.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
323.4
322.4
∆ f H0 (kJ/mol)
2H-tetrazole
CH2 N4
318.5
326.6
335.6
322.8
462
bromo(chloro)methane
CH2 BrCl
-43.8±1.5 12
-73.3
-58.8
-47.2
-43.8
chloro(fluoro)methane
CH2 ClF
-264.9±1.2 12
-274.3
-273.7
-265.2
-263.0
-272.7
-273.2
cyanamide
CH2 N2
137.8
137.7
137.7
135.2
136.1
135.0
diazomethane
CH2 N2
269.1
268.0
269.4
265.7
270.9
269.7
dibromomethane
CH2 Br2
-14.8 12
-36.1
-19.5
-1.1
4.6
dichloromethane
CH2 Cl2
-95.4±0.1 11
-106.0
-98.5
-93.8
-93.0
-103.4
-103.4
difluoromethane
CH2 F2
-451.9±0.8 11
-460.5
-464.0
-453.7
-451.3
-458.6
-459.4
carbonic acid
CH2 O3
-580.3
-583.4
-572.5
-572.3
-579.2
-580.5
methanal
CH2 O
-108.7±0.1 11
-114.4
-117.2
-111.3
-112.1
-111.5
-112.5
methanoic acid
CH2 O2
-382.4±7.5 11
-384.8
-387.5
-379.3
-379.1
-382.5
-383.7
methanethione
CH2 S
112.5
116.0
114.9
113.9
115.1
114.6
methaneselone
CH2 Se
-82.0
-78.2
-71.8
-70.2
germaacetylene
CH2 Ge
448.9
295.5
464.4
methylidynesilane
CH2 Si
459.4
318.5
314.9
454.6
466.4
463.9
CH2
391.2±1.2 11
395.9
396.2
386.4
389.7
390.0
390.1
borane carbonyl
BH3 CO
-111.2 11
-117.0
-125.3
-121.3
-121.1
-122.2
-123.3
bromomethane
CH3 Br
-36.9±1.3 11
-62.5
-49.5
-38.3
-35.2
chloromethane
CH3 Cl
-82.9±1.9 11
-87.6
-85.8
-81.7
-81.6
-88.9
-89.0
carbene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
dichloro(methyl)borane
methanimine
difluoro(methyl)borane
CH3 BCl2
-346.4
-345.8
-339.9
-336.0
-348.9
-348.7
CH3 N
89.6
86.6
89.8
87.4
87.2
86.7
CH3 BF2
-823.7
-826.7
-825.9
-816.6
-832.9
-833.6
463
fluoromethane
CH3 F
-236.0±2.4 12
-241.2
-244.3
-238.0
-236.1
-240.8
-241.3
methanamide
CH3 NO
-190.8±4.1 11
-192.6
-194.6
-188.3
-188.9
-192.5
-193.5
azidomethane
CH3 N3
296.2
295.7
300.7
293.8
298.9
297.6
difluoro(methyl)phosphane
CH3 F2 P
-641.7
-640.8
-640.2
-638.2
-649.6
-650.3
methylphosphate
CH3 O4 P−−
-1123.3
-1095.6
-1102.2
-1107.1
methyl sulfate
CH3 O4 S−
-937.7
-906.6
-917.5
-929.7
-936.3
-938.1
nitromethane
CH3 NO2
-86.3
-88.6
-77.4
-78.2
-75.4
-77.2
(trifluoromethyl)silane
CH3 F3 Si
-651.3
-650.8
-637.8
-629.9
-643.0
-644.2
trifluoro(methyl)silane
CH3 F3 Si
-1290.7
-1263.3
-1283.0
-1282.2
-1297.8
-1298.8
methylphosphonic difluoride
CH3 F2 OP
-1006.7
-983.6
-989.0
-998.9
-1012.1
-1013.3
trichloro(methyl)silane
SiCH3 Cl3
-571.8 12
-599.0
-570.6
-575.7
-571.8
-592.9
-592.7
methyl nitrite
CH3 NO2
-65.5±1.4 11
-72.7
-74.5
-61.8
-67.6
-64.9
-66.1
methyl nitrate
CH3 NO3
-121.2±1.1 11
-138.3
-138.1
-125.0
-127.0
-124.7
-126.6
N-methylidenehydroxylamine
CH3 NO
16.6
15.0
20.7
18.5
17.8
16.9
N,N-difluoromethanamine
CH3 F2 N
-105.9
-110.0
-97.5
-97.0
-100.0
-101.3
carbamic acid
CH3 NO2
-440.4
-441.7
-433.5
-432.9
-440.0
-441.2
-76.2±3.1 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
silanecarbonitrile
CH3 NSi
125.9
copper methyl
CuCH3
235.8
-858.6 9
464
methanesulfonyl chloride
CH3 ClO2 S
(trichloromethyl)germane
CH3 Cl3 Ge
trichloro(methyl)germane
CH3 Cl3 Ge
-339.0 9
methyl
CH3
146.1±0.5 11
methanide
CH3−
hydroxymethanide
CH3 O
methanethiolate
CH3 S
methylsulfanyl
CH3 S
-17.2±3.3 ?
124.7±1.7 ?
128.7
131.7
128.2
127.9
126.9
-360.4
-368.4
-375.4
-387.9
-388.9
-39.3
-18.6
-486.1
-456.3
-451.5
148.4
146.8
142.1
144.4
148.8
142.1
144.8
145.1
141.1
141.0
-17.3
-22.1
-22.4
-17.7
-20.7
-21.1
-64.1
-55.5
-58.6
-58.4
119.7
124.7
121.2
116.8
116.8
-385.8
methanethiol radical
CH2 SH
155.3
163.8
158.8
156.4
151.1
151.3
methyl hypofluorite
CH3 OF
-97.7
-97.9
-90.5
-89.7
-92.4
-93.6
methaneselenol
CH4 Se
4.5
10.8
20.8
22.7
methane
CH4
-74.6±0.2 11
-74.5
-77.8
-76.0
-74.8
-76.8
-76.8
methanethiol
CH4 S
-22.9±0.2 11
-26.7
-22.7
-21.6
-22.7
-29.4
-29.5
methanol
CH4 O
-200.9±0.1 11
-204.6
-207.0
-201.6
-201.2
-206.0
-206.5
methanediol
CH4 O2
-388.8
-390.6
-382.7
-382.3
-389.2
-389.9
hydroperoxymethane
CH4 O2
-131.0 9
-136.1
-134.1
-126.5
-127.4
-131.1
-132.1
CH4 N2 O
-243.6±4.4 11
-237.5
-244.8
-237.4
-232.7
-240.0
-241.0
urea
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
465
methanesulfonic acid
CH4 O3 S
-583.0 12
-560.5
-536.3
-545.5
-553.4
-566.0
-567.2
methyl dichlorosilane
CH4 Cl2 Si
-402.0 12
-410.8
-390.5
-392.7
-390.5
-409.3
-409.3
thiourea
CH4 N2 S
22.9 11
12.9
16.5
17.7
17.1
9.0
8.5
fluoro(methyl)silane
CH5 FSi
-436.0
-425.5
-428.6
-429.0
-440.9
-441.3
guanidine
CH5 N3
33.0
17.3
22.5
33.1
25.5
24.7
methanamine
CH5 N
-20.0
-23.3
-19.1
-19.7
-25.0
-25.3
methylarsane
CH5 As
-242.8
-240.9
-238.3
-237.8
methylborane
CH5 B
23.7
17.3
18.5
19.9
13.8
13.8
methylphosphane
CH5 P
-22.9
-18.3
-14.5
-15.5
-22.8
-22.9
N-methylhydroxylamine
CH5 NO
-38.8
-40.6
-33.0
-34.8
-40.2
-40.9
chloro(methyl)silicon
CH5 ClSi
-215.0 12
-220.1
-209.0
-208.3
-207.1
-221.7
-221.7
CH6 Si
-29.2±0.1 12
-34.2
-32.2
-29.3
-28.4
-36.8
-36.9
-260.2
-260.8
-47.6
-47.6
-368.0
-368.6
methylsilane
-22.7±0.3 11
methoxysilane
CH6 OSi
-261.8
-253.7
-250.4
-250.8
methylgermane
CH6 Ge
-5.7
3.5
22.8
24.1
2-arsine-ethanol
CH7 AsO
-416.9
-413.7
-409.7
methyldiborane
CH8 B2
-29.4
-38.8
-37.9
-37.4
1,1,1-trichloro-2,2,2-trifluoro-ethane
C2 Cl3 F3
-748.2±10.7 12
-790.8
-787.0
-768.5
-754.7
1,1,2-trichloro-1,2,2-trifluoro-ethane
C2 Cl3 F3
-759.3 9
-764.4
-761.7
-741.8
-725.9
1,1-dichloro-2,2-difluoroethene
C2 Cl2 F2
-336.0 12
-376.7
-370.6
-360.7
-354.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
1,2-dichloro-1,1,2,2-tetrafluoroethane
C2 Cl2 F4
-926.6±14.6 11
-922.8
-958.7
-961.6
C2 F6 NO4 S2−
-2138.1
-2093.2
bromofluoroethyne
C2 BrF
143.0
150.1
154.9
162.0
1-chloro-1,1,2,2,2-pentafluoroethane
C2 ClF5
-1121.6±2.4 11
-1165.1
-1173.7
-1148.7
-1134.0
1-chloro-1,2,2-trifluoroethene
C2 ClF3
-505.4±0.1 11
-527.7
-527.0
-514.7
-507.5
-1222.5
-1231.1
-1211.3
-1204.7
-510.0
-516.7
-503.6
-500.2
-505.0
-506.9
73.1
81.2
86.4
88.5
88.9
88.3
304.1
312.8
311.0
bis(trifluoromethylsulfonyl)azanide
2,2,2-trifluoroacetate
C2 F3 O2−
2,2,2-trifluoroacetonitrile
C2 F3 N
2,2,2-trichloroacetonitrile
C2 Cl3 N
-496.6±1.8 11
-939.1
-2094.1
-522.2
466
oxalonitrile
C2 N2
307.8±1.3 11
312.2
1,1,2,2-tetrachloroethene
C2 Cl4
-11.7±0.7 11
-50.3
-32.7
-27.8
-25.7
-35.8
-35.5
cyano thiocyanate
C2 N2 S
360.1
364.2
361.1
354.5
366.2
364.4
[(cyanoimino)methylene]azanide
C2 N3−
116.3
118.2
114.9
112.1
119.0
117.3
1-bromo-1,2,2-trifluoroethene
C2 BrF3
-455.0 12
-486.8
-482.9
-465.3
-455.7
1,1-dichloro-1,2,2,2-tetrafluoroethane
C2 Cl2 F4
-926.8 12
-971.4
-974.1
-952.2
-937.0
1,1,1,2,2,2-hexachloroethane
C2 Cl6
-140.5±2.7 11
-205.7
-183.5
-174.9
-162.9
-166.3
1,1,1,2,2,2-hexafluoroethane
C2 F6
-1343.9±0.6 11
-1371.7
-1385.1
-1357.5
-1344.8
-1361.4
1,1,1,2,2-pentachloro-2-fluoroethane
C2 Cl5 F
-325.1 12
-388.4
-373.0
-360.3
-346.0
1,1,2,2-tetrachloro-1,2-difluoroethane
C2 Cl4 F2
-511.3 12
-570.3
-561.2
-545.3
-528.7
-541.5
1,1,1,2-tetrachloro-2,2-difluoroethane
C2 Cl4 F2
-509.8±17.2 11
-584.0
-574.7
-558.8
-543.9
-555.2
-1363.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-685.9
-687.3
∆ f H0 (kJ/mol)
C2 F4
-658.7±0.2 11
-690.5
-694.0
-680.2
-672.3
C2 Cl4 O
-239.8 11
-274.7
-265.0
-253.2
-246.1
C2
831.9 11
825.3
814.3
814.1
813.9
832.2
828.0
C2 O
-46.4
-43.5
-44.8
-48.8
-48.9
-49.6
trifluoro(isocyano)methane
C2 F3 N
-449.7
-458.0
-441.6
-440.0
-443.9
-445.9
bromoethyne
C2 HBr
265.0
270.5
273.1
274.9
chloroethyne
C2 HCl
225.6
229.2
227.4
227.3
225.7
225.1
fluoroethyne
C2 HF
103.6
104.4
103.3
106.7
102.0
101.1
1,1,2,2-tetrafluoroethene
2,2,2-trichloroacetyl chloride
dicarbon
ethynolate
467
1,1,1,2,2-pentachloroethane
C2 HCl5
-143.2±2.1 11
-198.2
-180.3
-171.3
-162.9
1,1,2-trichloroethene
C2 HCl3
-9.4±0.4 11
-32.2
-20.2
-15.9
-15.1
C2 HF3 O2
-1024.9±5.6 11
-1046.6
-1055.2
-1034.8
-1027.0
-1038.6
-1040.6
1,1,2-trifluoroethene
C2 HF3
-490.6±0.2 11
-510.1
-513.2
-503.2
-497.1
-508.5
-509.7
dicyanamide
C2 HN3
116.3
118.2
114.9
112.1
119.0
117.3
-364.0
2,2,2-trifluoroacetic acid
2-chloro-1,1-difluoroethene
C2 HClF2
-321.1±9.6 11
-365.7
-363.9
-355.8
-351.2
-363.2
difluoromethoxy(trifluoro)methane
C2 HF5 O
-1316.0 9
-1343.9
-1354.5
-1326.9
-1317.2
-1334.3
C2 HBrClF3
-695.3±8.4 11
-746.1
-740.1
-717.5
-704.9
C2 HF5
-1101.9±2.7 11
-1137.5
-1147.1
-1124.5
-1113.9
2-chloro-1,1,1,2-tetrafluoroethane
C2 HClF4
-924.7 12
-951.9
-957.0
-936.7
-925.4
2,2,2-trichloroacetaldehyde
C2 HCl3 O
-196.9±0.2 11
-215.5
-204.5
-190.9
2-bromo-2-chloro-1,1,1-trifluoroethane
1,1,1,2,2-pentafluoroethane
-1129.2
-196.7
-197.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
2,2-dichloro-1,1,1-trifluoroethane
C2 HCl2 F3
-743.9 12
-782.5
-781.7
-764.5
-753.8
1,2-dichloro-1,1,2-trifluoroethane
C2 HCl2 F3
-714.2±6.0 12
-744.8
-745.2
-726.8
-714.3
C2 H
572.6
579.9
569.9
560.8
567.9
569.7
acetylenolate
C2 HO
-47.2
-43.5
-44.8
-50.4
-49.4
-50.1
ethynyloxidanyl
C2 HO
184.4
187.5
181.0
183.2
184.3
183.8
-922.3
-923.8
ethynyl radical
468
1,1,1,2-tetrafluoroethane
C2 H2 F4
-901.4±8.0 12
-927.4
-935.3
-917.3
-908.4
1,1,2,2-tetrabromoethane
C2 H2 Br4
10.9 12
-42.4
-5.2
20.7
34.0
1,1,2,2-tetrachloroethane
C2 H2 Cl4
-149.2±0.2 11
-186.3
-172.3
-163.9
-158.3
1,1-dichloroethene
C2 H2 Cl2
1.9±1.4 11
-8.7
-1.2
0.8
1.9
-6.3
-6.4
1,1-difluoroethene
C2 H2 F2
-333.6±4.1 11
-357.5
-359.7
-354.0
-349.5
-358.7
-359.5
188.8
202.3
200.3
192.2
192.0
191.5
1,2,5-thiadiazole
C2 H2 N2 S
2-chloroacetyl chloride
C2 H2 Cl2 O
-245.3±0.5 11
-257.9
-255.7
-246.4
-243.2
-254.1
-254.9
(Z)-1,2-dichloroethene
C2 H2 Cl2
1.9±4.1 11
-10.3
-2.9
-0.1
-0.4
-9.9
-9.9
cis-1,2-difluoroethene
C2 H2 F2
-322.2 12
-316.1
-318.9
-312.4
-308.6
-317.5
-318.5
oxaldehyde
C2 H2 O2
-212.0±0.1 11
-220.5
-224.7
-216.2
-216.8
-217.1
-218.7
ethenone
C2 H2 O
-47.6±0.1 11
-49.2
-51.3
-51.2
-49.2
-51.1
-52.1
(E)-1,2-dichloroethene
C2 H2 Cl2
3.6±3.5 11
-7.5
-0.6
2.4
2.3
-7.2
-7.3
2-chloroacetonitrile
C2 H2 ClN
79.8
81.6
83.1
81.6
233.7
233.0
229.3
228.3
227.5
226.8
acetylene
C2 H2
227.5±0.7 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
(Z)-1-bromo-2-chloroethene
C2 H2 BrCl
27.5
38.6
46.7
49.2
(E)-1-bromo-2-chloroethene
C2 H2 BrCl
29.2
40.1
49.0
51.4
2,2-dichloroacetic acid
C2 H2 Cl2 O2
-457.8
-454.5
-442.9
-438.8
-448.4
-449.4
-436.0 12
469
1,3,4-thiadiazole
C2 H2 N2 S
245.3
252.4
254.2
245.9
246.5
245.9
2H-1,2,3-triazole
C2 H2 N3
242.6
250.9
254.9
245.9
244.0
243.2
1,1,1,2-tetrachloroethane
C2 H2 Cl4
-149.4 12
-184.1
-171.0
-162.5
-156.4
-167.5
1,1,2,2-tetrafluoroethane
C2 H2 F4
-892.4 12
-901.6
-907.7
-890.1
-881.4
-895.3
-896.9
1,1,1-trichloro-2-fluoroethane
C2 H2 Cl3 F
-302.0 12
-342.1
-334.5
-323.2
-315.8
2,2,2-trifluoroacetamide
C2 H2 F3 NO
-870.1 9
-868.3
-876.0
-857.6
-850.9
-863.0
-864.9
2-chloro-1,1,1-trifluoroethane
C2 H2 ClF3
-745.0±4.5 12
-771.6
-774.7
-759.3
-750.7
-766.1
-767.2
260.3
260.8
cyanomethyl radical
C2 H2 N
261.5
266.6
258.1
257.4
isocyanomethanide
C2 H2 N
262.8
245.4
247.6
253.3
1,1,1-trichloroethane
C2 H3 Cl3
-143.0±1.2 11
-167.7
-159.4
-152.1
-147.2
1,1,1-trifluoroethane
C2 H3 F3
-742.2±5.0 11
-766.2
-773.1
-759.7
-752.0
-764.6
-765.7
1,1,2-trichloroethane
C2 H3 Cl3
-146.3±4.7 11
-168.5
-159.1
-151.6
-148.2
-162.3
-162.3
1-chloro-1,1-difluoroethane
C2 H3 ClF2
-529.7 12
-553.3
-556.4
-544.2
-535.8
-549.4
-550.1
1H-1,2,4-triazole
C2 H3 N3
189.6
193.2
198.7
190.1
189.1
188.1
acetate
C2 H3 O2−
-513.4
-518.3
-510.2
-510.0
-510.3
-511.5
76.7
75.1
74.0
72.5
acetonitrile
C2 H3 N
71.2±6.0 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
15.3
15.1
∆ f H0 (kJ/mol)
bromoethene
C2 H3 Br
78.8±0.4 11
57.0
63.8
70.3
73.1
chloroethene
C2 H3 Cl
32.8±5.0 11
18.6
21.2
21.8
22.0
ethylidynearsane
C2 H3 As
-42.0
-38.3
-47.3
-46.1
fluoroethene
C2 H3 F
-144.5
-146.5
-144.5
-141.8
-148.2
-148.8
-138.9±0.1 11
470
methyl carbonate
C2 H3 O3−
-712.1
-715.2
-703.6
-702.5
-703.5
-705.1
methyl cyanate
C2 H3 NO
0.1
-2.4
1.6
1.4
2.2
0.9
methylimino(oxo)methane
C2 H3 NO
-110.8
-113.0
-109.6
-108.5
-109.3
-110.4
methylimino(sulfanylidene)methane
C2 H3 NS
119.7
125.1
121.8
122.0
2,2,2-trifluoroethanol
C2 H3 F3 O
-905.4
-912.1
-895.4
-887.2
-901.3
-902.7
2,2,2-trichloroethanol
C2 H3 Cl3 O
-321.0
-312.3
-302.0
-296.1
-306.9
1-nitroethene
C2 H3 NO2
33.3 11
25.0
24.3
32.3
29.4
32.0
29.9
acetyl fluoride
C2 H3 FO
-442.2±0.1 11
-444.5
-453.5
-445.8
-438.3
-444.6
-445.9
acetyl chloride
C2 H3 ClO
-242.9±0.4 11
-246.2
-253.4
-246.3
-238.5
-246.3
-247.2
isocyanomethane
C2 H3 N
156.9±9.4 11
176.4
174.0
176.3
173.1
175.9
175.0
methyl thiocyanate
C2 H3 NS
134.6
137.6
136.7
132.9
134.8
133.8
1,1,2-trifluoroethane
C2 H3 F3
-669.4 12
-677.4
-682.5
-668.8
-662.5
-679.9
-681.2
2-chloroacetaldehyde
C2 H3 ClO
-193.0±2.8 12
-184.4
-184.1
-176.7
-176.3
-183.5
-184.5
169.3
169.8
168.1
167.0
173.0
172.2
-353.6
-351.5
-341.5
-346.5
-346.9
1-phosphapropyne
1,1-dichloro-1-fluoroethane
-60.1±3.3 12
-888.4 11
C2 H3 P
C2 H3 Cl2 F
-339.7 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
methyl carbonochloridate
C2 H3 ClO2
-424.0 12
-414.2
-417.0
-405.3
-401.6
-408.2
-409.4
trichloro(ethenyl)silane
C2 H3 Cl3 Si
-481.2 9
-475.0
-446.3
-454.1
-449.9
-469.2
-469.2
C2 H3
299.6±3.3 ?
299.9
303.8
294.9
293.9
294.8
295.9
ethene radical
ethenolate
C2 H3 O
-161.5
-165.5
-162.9
-164.2
-164.4
-165.0
vinyloxy radical
C2 H3 O
12.5
16.0
14.1
12.4
13.0
13.6
471
1,1-dichloroethane
C2 H4 Cl2
-128.9±1.1 11
-147.2
-142.6
-137.0
-134.0
-145.8
-145.8
1,1-difluoroethane
C2 H4 F2
-498.3±2.2 11
-512.6
-517.2
-508.1
-502.7
-513.2
-514.1
1,2-dibromoethane
C2 H4 Br2
-38.4±0.8 11
-85.7
-65.5
-46.9
-40.3
1,2-dichloroethane
C2 H4 Cl2
-127.7±1.9 11
-144.8
-140.0
-134.0
-132.3
-145.7
-145.8
1,2-difluoroethane
C2 H4 F2
-447.7 12
-454.3
-458.8
-449.6
-444.4
-454.4
-455.4
-116.1
-102.6
-90.3
-86.2
1-bromo-2-chloroethane
C2 H4 BrCl
1-chloro-1-fluoroethane
C2 H4 ClF
-313.6±0.3 11
-321.8
-322.7
-314.8
-309.9
-321.9
-322.4
ethanal
C2 H4 O
-167.4±2.4 11
-165.9
-174.2
-169.3
-164.4
-167.7
-168.7
acetic acid
C2 H4 O2
-432.4±0.2 11
-436.5
-439.9
-432.9
-430.7
-437.2
-438.3
oxirane
C2 H4 O
-52.6±0.1 11
-56.7
-58.5
-53.0
-54.4
-57.2
-58.0
2-hydroxyacetaldehyde
C2 H4 O2
-308.7 9
-310.1
-313.0
-304.7
-304.6
-309.8
-311.2
methyl formate
C2 H4 O2
-353.8±3.4 11
-367.9
-372.3
-362.9
-361.2
-364.5
-365.8
C2 H4
52.4±0.1 11
55.2
53.1
51.4
51.9
49.1
48.9
-442.5
-425.2
-425.9
-434.4
-446.0
-447.5
ethene
1,3,2-dioxathiolane 2-oxide
C2 H4 O3 S
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
472
ethanethial
C2 H4 S
67.9
70.2
68.9
68.8
66.9
66.4
ethynylsilane
C2 H4 Si
229.4
234.0
232.0
231.1
227.0
226.3
1,1-dibromoethane
C2 H4 Br2
-73.0
-58.8
-41.5
-34.9
selenoacetaldehyde
C2 H4 Se
109.6
114.2
119.4
121.3
methyl(methylidyne)germane
C2 H4 Ge
405.2
423.4
418.3
415.4
ethynylgermane
C2 H4 Ge
263.8
277.3
290.3
289.8
ethylidynegermane
C2 H4 Ge
414.1
277.9
280.9
425.6
difluoro(methoxy)methane
C2 H4 F2 O
-642.8 9
-658.3
-663.4
-648.5
-644.2
-654.1
-655.4
C2 H4 S
82.1±0.2 11
74.7
78.4
78.5
74.6
70.1
69.9
2-chloroethanol
C2 H5 ClO
-262.0 12
-266.4
-265.1
-258.5
-256.9
-268.3
-268.8
ethanamide
C2 H5 NO
-238.3±0.1 11
-237.1
-240.1
-234.5
-234.1
bromoethane
C2 H5 Br
-62.8±1.0 11
-88.3
-77.4
-67.4
-63.2
chloroethane
C2 H5 Cl
-112.2±0.1 11
-116.4
-116.0
-112.4
-110.6
-120.7
ethanimine
C2 H5 N
44.8
41.0
43.4
41.4
37.8
37.2
aziridine
C2 H5 N
124.9±1.7 11
129.7
127.2
131.1
127.4
123.3
122.8
fluoroethane
C2 H5 F
-264.4 12
-276.3
-280.3
-275.3
-271.7
-279.9
-280.4
2-aminoacetic acid
C2 H5 NO2
-392.1 11
-396.9
-400.2
-391.3
-390.5
-399.6
-401.0
nitroethane
C2 H5 NO2
-102.6±1.0 11
-113.4
-116.6
-105.7
-108.0
-108.2
-110.0
ethyl nitrite
C2 H5 NO2
-105.2
-107.7
-96.2
-100.5
-100.2
-101.5
thiirane
-40.8 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-186.3
-187.3
83.4
82.7
-138.2
∆ f H0 (kJ/mol)
N-methylformamide
C2 H5 NO
-184.2±0.3 12
-185.3
-192.7
-185.9
-181.7
trichloro(ethyl)silane
C2 H5 Cl3 Si
-591.5 9
-611.7
-585.1
-590.2
-584.1
ethyl sulfate
C2 H5 O4 S−
-971.0
-941.2
-952.9
-963.7
C2 H5 N
86.7
74.9
77.9
84.8
acetylarsane
C2 H5 AsO
-358.6
-357.4
-352.7
-351.7
1-phosphanylethanone
C2 H5 PO
-140.0
-137.9
-130.7
-131.2
-137.3
ethanesulfonyl chloride
C2 H5 ClO2 S
-885.6 9
-412.7
-388.9
-397.2
-402.1
-416.2
C2 H5 NO
-22.6 9
-23.1
-25.8
-20.3
-22.3
-182.3
-185.7
-180.8
-181.9
-183.7
-184.3
N-methylmethanimine
(1E)-N-hydroxyethanimine
473
ethanolate
C2 H5 O
ethyloxidanyl
C2 H5 O
-15.5±3.3 ?
-14.5
-11.3
-13.6
-19.2
-19.4
-19.4
ethyl radical
C2 H5
120.9±1.7 ?
124.7
124.8
119.6
119.6
116.6
116.6
ethylsulfanyl
C2 H5 S
96.5
100.3
96.5
94.6
91.1
91.1
1,2-ethanedithiol
C2 H6 S2
-9.7 11
-21.5
-12.0
-12.3
-13.3
-25.0
-25.1
methyldisulfanylmethane
C2 H6 S2
-24.2±0.6 11
-31.3
-21.1
-21.8
-25.9
-36.4
-36.5
C2 H6 O4 P−
-1240.0
-1213.4
-1218.6
-1224.8
C2 H6 Se
-9.3
-8.3
0.6
3.3
methylseleninylmethane
C2 H6 OSe
-66.9
-72.0
-55.1
-52.4
methylsulfanylmethane
C2 H6 S
-37.3±0.1 11
-41.1
-38.8
-37.6
-39.2
-47.0
-47.1
methylsulfonylmethane
C2 H6 O2 S
-373.2±0.1 11
-375.3
-357.7
-364.6
-371.2
-382.3
dimethyl phosphate
methylselanylmethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
C2 H6 OS
-151.1±0.5 11
-152.8
-146.5
-146.2
-148.7
-159.6
-160.4
ethane
C2 H6
-83.9±0.1 11
-82.7
-86.5
-85.6
-83.6
-89.4
-89.5
ethanethiol
C2 H6 S
-46.2±0.2 11
-50.6
-48.2
-47.5
-47.3
-56.2
-56.4
ethanol
C2 H6 O
-235.0±0.1 11
-237.1
-240.1
-236.0
-234.4
-242.1
-242.6
ethane-1,2-diol
C2 H6 O2
-390.6±2.7 11
-385.8
-387.9
-381.0
-379.3
-388.7
-389.6
vinylsilane
C2 H6 Si
87.0
88.3
87.3
90.5
82.9
82.6
methoxymethane
C2 H6 O
-184.1 11
-189.9
-193.2
-186.4
-185.3
-190.2
-190.8
ethyl hydrogen sulfate
C2 H6 O4 S
-687.5 12
-738.8
-715.3
-725.0
-735.8
dimethyl sulfite
C2 H6 O3 S
-483.9±0.6 11
-483.2
-469.1
-467.8
-474.3
dimethyl sulfate
C2 H6 O4 S
-687.2±0.3 11
-687.2
-659.5
-666.5
-677.4
C2 H6 ClO2 PS
-661.9
-632.7
-636.6
-637.1
ethaneselenol
C2 H6 Se
-16.7
-10.1
-1.4
1.1
vinylgermane
C2 H6 Ge
115.7
128.1
142.7
143.3
methylsulfinylmethane
474
chloro-dimethoxy-sulfanylidene-λ 5 -
-486.1
phosphane
C2 H6 Cl2 Si
-448.3 9
-485.7
-467.9
-472.6
-468.0
-487.1
-487.1
2-sulfanylethanol
C2 H6 OS
-197.0 9
-198.7
-195.2
-191.7
-191.8
-202.1
-202.7
methylurea
C2 H6 N2 O
-234.1±2.2 12
-232.4
-236.2
-228.5
-228.1
2-aminoethanol
C2 H7 NO
-208.4±2.5 12
-198.7
-202.5
-196.0
-195.9
-205.7
-206.4
C2 H7 N
-18.6±0.2 11
-15.8
-20.3
-15.3
-16.0
-21.8
-22.2
dichloro(dimethyl)silane
N-methylmethanamine
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
dimethylarsine
C2 H7 As
-277.4
-274.7
-274.3
-272.8
dimethylborane
C2 H7 B
-44.4
-52.9
-53.1
-50.3
-59.7
-59.7
ethanamine
C2 H7 N
-47.3
-51.3
-48.1
-48.0
-56.0
-56.3
-61.8
-61.9
-47.4±0.2 11
475
ethyl dihydrogen phosphate
C2 H7 O4 P
-1118.1
-1131.9
-1139.0
-1103.2
dimethyl hydrogen phosphate
C2 H7 O4 P
-1090.5
-1065.0
-1070.1
-1073.4
dimethyl hydrogen phosphite
C2 H7 O3 P
-726.7
-713.7
-711.4
-714.5
dimethylphosphine
C2 H7 P
-57.8
-55.2
-52.4
-53.0
ethylarsine
C2 H7 As
-258.5
-256.0
-255.2
-254.1
ethylphosphane
C2 H7 P
-38.5
-35.0
-31.9
-31.9
-41.3
-41.4
dimethylsilanone
C2 H7 OSi
-257.2
-250.8
-255.8
-253.0
-264.1
-265.1
chloro(dimethyl)silane
C2 H7 ClSi
-292.6 9
-288.6
-279.0
-281.2
-278.3
-294.3
-294.3
1,2-diaminoethane
C2 H8 N2
-17.5±0.4 11
-11.2
-16.3
-10.3
-11.6
-22.2
-22.7
dimethyl silane
C2 H8 Si
-94.7 12
-92.4
-91.8
-91.6
-89.6
-100.3
-100.5
(2R)-1,2-dichloro-1,1,2,3,3,3-
C3 Cl2 F6
-1402.5
-1410.5
-1379.3
-1355.7
C3 Cl2 F6
-1401.8
-1409.9
-1379.0
-1354.7
1,1,2,3,3,3-hexachloroprop-1-ene
C3 Cl6
-96.7
-72.3
-64.7
-55.9
1,1,1,3,3,3-hexafluoropropan-2-one
C3 F6 O
-1448.9
-1464.2
-1433.5
-1419.4
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3hexafluoropropane
-1460.0 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
375.7
374.2
∆ f H0 (kJ/mol)
476
1,1,2,3,3,3-hexafluoroprop-1-ene
C3 F6
-1079.5±0.7 12
-1176.4
-1185.6
-1162.9
1,1,1,2,2,3,3,3-octafluoropropane
C3 F8
-1784.0±1.1 11
-1797.1
-1814.4
-1779.5
1,1,2-trifluoro-2-(trifluoromethoxy)ethene
C3 F6 O
-1521.0 9
-1361.1
-1334.3
3,3,3-trifluoroprop-1-yne
C3 HF3
-432.2
-436.4
-428.4
-422.5
prop-2-ynenitrile
C3 HN
380.0 12
379.8
382.2
372.7
371.8
1,1,1,2,3,3,3-heptafluoropropane
C3 HF7
-1552.0 9
-1593.0
-1607.2
-1576.8
1,1,1,3,3,3-hexafluoropropan-2-ol
C3 H2 F6 O
-1577.5
-1590.0
-1560.9
-1543.9
prop-2-ynal
C3 H2 O
133.7
132.8
131.2
130.9
131.0
129.5
3,3-difluorocyclopropene
C3 H2 F2
-154.7
-156.7
-151.6
-148.6
-157.8
-158.9
propanedinitrile
C3 H2 N2
265.5 11
260.7
260.7
256.5
252.6
1,1,1,3,3,3-hexafluoropropane
C3 H2 F6
-1368.0 9
-1435.8
-1447.6
-1422.2
-1406.7
1,1,1,2,3,3-hexafluoropropane
C3 H2 F6
-1317.1±22.5 12
-1354.1
-1365.1
-1338.8
-1324.2
C3 H2
560.4
554.9
551.0
551.7
553.9
553.6
1,1-dichloro-2-fluoroprop-1-ene
C3 H3 Cl2 F
-231.1
-229.7
-223.9
-214.6
-227.2
-227.6
1,3-oxazole
C3 H3 NO
-15.5 11
-18.3
-17.3
-13.4
-16.7
-20.3
-21.3
prop-2-enenitrile
C3 H3 N
180.6±0.1 11
193.3
191.4
186.9
185.2
3,3,3-trifluoroprop-1-ene
C3 H3 F3
-614.2 11
-638.4
-645.1
-634.1
-627.5
-639.3
-640.6
3-chloroprop-1-yne
C3 H3 Cl
159.0 12
179.7
182.8
180.5
180.5
174.2
173.6
3-fluoroprop-1-yne
C3 H3 F
22.1
21.4
20.5
22.1
17.2
16.1
1-propyn-3-ylium-1-ide
-1148.6
-1426.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
76.7
75.5
∆ f H0 (kJ/mol)
1,2-oxazole
C3 H3 NO
80.3±2.4 11
78.8
80.6
83.7
79.7
477
methyl 2,2,2-trichloroacetate
C3 H3 Cl3 O2
-452.4
-447.6
-433.0
-424.3
methyl 2,2,2-trifluoroacetate
C3 H3 F3 O2
-1034.8
-1045.0
-1023.6
-1013.8
acetyl cyanide
C3 H3 NO
-11.4
-15.5
-13.8
-14.7
-13.4
-15.2
1,3-thiazole
C3 H3 NS
145.9
154.8
151.5
145.8
143.8
143.3
1,2-selenazole
C3 H3 NSe
210.7
217.4
220.1
218.3
1,2-oxaphosphole
C3 H3 OP
-63.4
-53.9
-56.7
-60.0
-64.4
-65.1
1,1,1,2,2-pentafluoro-2-methoxyethane
C3 H3 F5 O
-1278.0 9
-1338.8
-1351.9
-1324.8
-1310.3
1,1,1,3,3-pentafluoropropane
C3 H3 F5
-1174.0 9
-1193.5
-1202.5
-1181.3
-1168.6
1,1,2,2,3-pentafluoropropane
C3 H3 F5
-1099.8 12
-1111.8
-1121.1
-1099.2
-1086.0
1,1,1,2,2-pentafluoropropane
C3 H3 F5
-1107.2±5.4 12
-1197.0
-1208.1
-1186.9
-1172.0
-1352.5
-1326.2
348.5
349.2
350.1
-384.9
-385.7
2-(difluoromethoxy)-1,1,1-trifluoroethane
C3 H3 F5 O
propa-1,2-diene radical
C3 H3
355.5
1,1-difluoroprop-1-ene
C3 H4 F2
-381.1
-386.2
-381.2
-373.4
C3 H4
190.6±0.2 11
193.9
193.6
187.9
188.8
oxetan-2-one
C3 H4 O2
-287.6±8.2 11
-289.2
-293.5
-286.6
-284.3
-288.5
-289.9
oxetan-3-one
C3 H4 O2
-189.3
-191.8
-184.5
-182.9
-187.3
-188.9
cyclopropanone
C3 H4 O
-6.0 12
19.1
16.6
18.8
18.7
14.8
13.8
C3 H4
277.1±0.1 11
289.4
288.4
286.0
284.0
279.5
279.0
propa-1,2-diene
cyclopropene
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-520.9
∆ f H0 (kJ/mol)
1,3-dioxolan-2-one
C3 H4 O3
-507.1±1.3 11
-523.6
-529.1
-518.3
-512.9
-519.2
1H-imidazole
C3 H4 N2
132.9 11
131.6
135.2
136.3
130.2
126.5
prop-2-enal
C3 H4 O
-82.9±1.6 12
-65.6
-68.5
-67.2
-66.7
-69.7
-70.9
prop-1-yne
C3 H4
184.8±0.2 11
191.0
190.4
185.3
185.1
182.1
181.4
1H-pyrazole
C3 H4 N2
180.3±1.2 11
177.0
182.7
182.8
176.1
ethenyl formate
C3 H4 O2
-262.0 12
-266.4
-269.4
-263.6
-261.7
2,2,3,3-tetrafluoropropan-1-ol
C3 H4 F4 O
-1061.3 11
-1089.9
-1097.6
-1077.5
-1064.8
3-chloro-1,1,1-trifluoro-propane
C3 H4 ClF3
-809.8
-814.3
-798.4
-789.3
-806.9
-808.1
171.1
-266.4
-267.8
-1082.4
478
C3 H4 O
42.2 12
57.9
58.6
56.8
56.3
51.5
50.4
(E)-1,3-dichloroprop-1-ene
C3 H4 Cl2
-38.3±13.5 12
-37.1
-31.9
-28.6
-27.9
-39.9
-40.1
(Z)-1,3-dichloroprop-1-ene
C3 H4 Cl2
-40.3±10.7 12
-38.2
-32.3
-29.5
-28.7
110.8
110.0
111.8
108.3
107.3
59.0
52.9
52.1
219.6
prop-2-yn-1-ol
methoxyethyne
C3 H4 O
111.2
prop-1-yn-1-ol
C3 H4 O
58.1
4-methylthiadiazole
C3 H4 N2 S
220.2
229.8
228.6
221.2
219.9
1,2,3-trichloropropane
C3 H5 Cl3
-183.9±1.7 11
-207.2
-200.3
-191.7
-187.2
-203.6
2-bromoprop-1-ene
C3 H5 Br
46.0 12
16.5
22.2
27.6
30.9
2-chloroprop-1-ene
C3 H5 Cl
-21.0 11
-23.2
-22.1
-21.5
-20.2
3-bromoprop-1-ene
C3 H5 Br
47.3±2.9 11
16.9
34.0
40.9
44.5
3-chloroprop-1-ene
C3 H5 Cl
-0.6 12
-3.3
-2.4
-1.8
-0.9
-28.7
-28.9
-10.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-181.4
∆ f H0 (kJ/mol)
479
(Z)-1-fluoroprop-1-ene
C3 H5 F
-184.1 12
-173.6
-176.3
-174.8
-171.7
-180.8
(E)-1-fluoroprop-1-ene
C3 H5 F
-184.1 12
-171.5
-174.3
-172.8
-169.4
-178.4
2-fluoroprop-1-ene
C3 H5 F
-185.7 12
-191.0
-194.2
-192.7
-188.9
-197.5
3-fluoroprop-1-ene
C3 H5 F
-175.9 12
-160.0
-163.2
-161.1
-158.6
-166.1
-166.8
3-hydroxypropanenitrile
C3 H5 NO
-98.3 12
-91.3
-94.0
-92.9
-93.4
-97.1
-98.5
ethyl cyanate
C3 H5 NO
-36.4
-39.5
-36.8
-35.7
-37.8
-39.1
propanenitrile
C3 H5 N
51.6±0.1 11
59.5
56.5
54.7
54.4
(Z)-1-chloroprop-1-ene
C3 H5 Cl
-3.8 12
-14.2
-12.1
-12.2
-11.4
-20.9
-21.1
(E)-1-chloroprop-1-ene
C3 H5 Cl
-3.8 12
4.4
-5.4
-4.8
6.8
-2.5
-2.8
-122.2
-121.2
-114.0
-113.5
-122.1
-122.9
-119.8
-117.9
-111.4
-110.6
-119.4
-120.2
C3 H5 N
239.2
238.5
235.9
233.8
228.7
227.8
4,5-dihydroisoxazole
C3 H5 NO
46.7
44.9
49.8
48.6
acrylamide
C3 H5 NO
-130.2 11
-129.5
-133.6
-131.5
-131.4
-135.1
-136.3
C3 H5 ClO2
-447.3±2.9 11
-429.1
-418.3
-414.0
-422.7
-423.9
(1E)-1-bromo-1-propene
C3 H5 Br
40.8 12
29.0
35.2
46.3
(1Z)-1-bromo-1-propene
C3 H5 Br
42.9±3.0 11
27.8
33.1
171.3
174.6
164.7
166.4
164.6
165.5
-117.9
-100.9
-83.9
-75.8
(2S)-2-(chloromethyl)oxirane
C3 H5 ClO
(2R)-2-(chloromethyl)oxirane
C3 H5 ClO
prop-2-yn-1-amine
methyl 2-chloroacetate
1-propen-3-yl
1,2-dibromopropane
-107.8 11
C3 H5
C3 H6 Br2
-72.0±0.7 11
31.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
480
1,2-difluoropropane
C3 H6 F2
-553.3 12
-498.5
-504.1
-495.6
-488.5
-500.5
-501.6
1,2-dichloropropane
C3 H6 Cl2
-163.8±1.7 11
-181.3
-179.0
-172.6
-168.9
-183.3
-183.4
1,3,5-trioxane
C3 H6 O3
-465.9 11
-486.4
-486.6
-474.4
-471.1
-477.7
1,2,4-trioxane
C3 H6 O3
-240.8
-239.5
-227.7
-226.4
-231.4
-233.0
1,3-dichloropropane
C3 H6 Cl2
-160.0±1.3 11
-164.0
-161.3
-154.6
-152.5
-168.1
-168.3
1,3-dioxolane
C3 H6 O2
-298.0 11
-307.8
-307.5
-298.6
-298.0
-305.3
-306.4
propan-2-one
C3 H6 O
-216.8±0.7 11
-217.2
-222.6
-218.2
-216.6
-223.0
-224.0
dimethyl carbonate
C3 H6 O3
-570.1 9
-585.4
-590.8
-578.5
-573.7
-579.8
-581.4
ethyl formate
C3 H6 O2
-388.3 12
-400.3
-405.4
-397.1
-394.0
-399.9
-401.2
methyl acetate
C3 H6 O2
-412.2±0.7 11
-418.7
-423.7
-415.6
-411.7
-417.8
-419.1
(2R)-2-methyloxirane
C3 H6 O
-89.3±7.6 11
-97.4
-100.2
-95.8
-95.6
-100.7
-101.5
oxetane
C3 H6 O
-76.9±3.1 11
-81.9
-85.2
-80.8
-80.4
-86.6
-87.4
propanal
C3 H6 O
-185.5±0.6 11
-189.2
-193.6
-189.6
-188.2
-194.3
-195.3
propanoic acid
C3 H6 O2
-459.9±9.9 11
-457.6
-461.7
-455.7
-452.1
-461.1
-462.3
C3 H6
20.0±0.2 11
30.0
21.4
19.2
25.5
14.4
14.1
-270.1
-252.7
-261.7
-268.7
-281.0
prop-1-ene
thiethane 1,1-dioxide
C3 H6 O2 S
1,3-dithiolane
C3 H6 S2
10.0 11
22.0
32.8
30.3
26.3
17.0
16.8
2,2-dichloropropane
C3 H6 Cl2
-174.9±2.5 11
-189.0
-187.8
-181.2
-176.7
-187.5
-187.6
C3 H6 O
-127.0±4.3 11
-120.7
-123.2
-122.2
-121.4
-128.4
-129.1
prop-2-en-1-ol
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
52.3
52.0
∆ f H0 (kJ/mol)
thiethane
C3 H6 S
dimethylcyanamide
60.7±0.2 11
61.9
63.4
63.2
61.1
C3 H6 N2
141.8
138.6
139.8
139.5
cyclopropanol
C3 H6 O
-101.6
-103.1
-101.1
-101.9
-109.3
-109.9
methoxyethene
C3 H6 O
-108.9
-112.1
-109.7
-107.5
-113.3
-114.0
4,5-dihydro-1H-pyrazole
C3 H6 N2
178.9
176.8
179.9
175.7
169.9
169.2
47.9
-108.0 12
C3 H6
53.3±0.1 11
58.9
56.1
55.6
54.1
48.1
1-hydroxypropan-2-one
C3 H6 O2
-366.0 9
-360.8
-365.1
-357.5
-355.5
-363.6
oxiran-2-ylmethanol
C3 H6 O2
-245.3 9
-244.0
-245.8
-238.6
-238.1
-244.6
dichloro-ethenyl-methylsilane
C3 H6 Cl2 Si
-376.6 9
-362.3
-344.1
-351.6
-347.0
-364.3
1,3-dichloropropan-2-ol
C3 H6 Cl2 O
-318.4 11
-317.8
-308.1
-304.7
-320.5
-320.9
2,3-dichloropropan-1-ol
C3 H6 Cl2 O
-316.3 11
-316.1
-306.8
2-methyloxirane
C3 H6 O
-93.2±0.7 12
-97.4
-100.2
-95.8
-95.6
-100.7
-101.5
1-bromopropane
C3 H7 Br
-87.6±1.0 11
-108.1
-99.4
-89.7
-85.0
1-chloropropane
C3 H7 Cl
-132.2±0.7 11
-136.6
-137.7
-134.1
-131.7
-144.0
-144.1
1-fluoropropane
C3 H7 F
-284.9±1.5 11
-296.0
-300.8
-296.3
-291.9
-302.4
-303.1
2-bromopropane
C3 H7 Br
-98.3±1.4 11
-117.4
-111.8
-102.7
-97.6
2-chloropropane
C3 H7 Cl
-144.8±0.1 11
-150.9
-152.8
-149.0
-145.8
-157.2
-157.4
2-fluoropropane
C3 H7 F
-293.5 11
-316.8
-322.4
-317.8
-312.7
-322.9
-323.6
2-nitropropane
C3 H7 NO2
-139.0±0.1 11
-149.0
-154.7
-144.3
-145.3
-145.4
-147.2
cyclopropane
-245.8
481
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
C3 H7 NO2
-465.9 11
-429.2
-433.7
-425.5
-423.3
-434.0
prop-2-en-1-amine
C3 H7 N
58.2 12
62.8
59.0
59.5
58.6
50.9
50.5
cyclopropanamine
C3 H7 N
77.2±0.3 11
81.0
78.5
80.0
76.6
69.3
68.9
-385.2
-384.1
-376.0
-374.4
alanine
L-cysteine
C3 H7 NO2 S
propan-2-yl nitrate
C3 H7 NO3
-191.0 11
-208.6
-211.2
-199.4
-197.9
N-methylacetamide
C3 H7 NO
-240.0 12
-237.1
-240.7
-235.2
-233.7
N-methylethanimine
C3 H7 N
36.8
33.0
35.3
33.9
29.4
28.8
-190.7
-206.6
-199.8
-186.5
-191.6
-192.8
83.8
83.3
N,N-dimethylformamide
C3 H7 NO
-191.9±0.4 11
482
propan-2-imine
C3 H7 N
3.5
-1.6
0.5
-0.8
(2R)-2-methylaziridine
C3 H7 N
93.0
89.5
92.5
89.9
C3 H7 NO2 Se
-356.0
-353.0
-337.7
-333.8
(2S)-2-amino-3-hydroxy-propanoic acid
C3 H7 NO3
-592.4
-595.9
-584.8
-581.3
3-chloropropan-1-ol
C3 H7 ClO
-285.4
-285.8
-279.2
-276.9
-290.6
-291.1
1-chloro-2-methoxyethane
C3 H7 ClO
-252.2
-251.9
-243.8
-241.4
-252.4
-253.1
(2S)-2-chloropropan-1-ol
C3 H7 ClO
-298.6
-299.5
-292.8
-289.6
-301.9
1-nitropropane
C3 H7 NO2
-132.8
-140.5
-130.4
-128.1
-130.7
N,N-dimethylthioformamide
C3 H7 NS
43.8
39.5
40.3
44.9
propanamide
C3 H7 NO
-257.8
-264.3
-259.6
-260.3
-1393.2
-1369.7
-1371.0
-1374.5
(2R)-2-amino-3-λ 1 -selanylpropanoic acid
N-(phosphonomethyl)glycine
C3 H7 NO5 P−
-282.3 9
-125.1±0.7 11
-259.0 11
-266.9
-132.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
3-chloropropane-1,2-diol
C3 H7 ClO2
-447.1 9
-458.5
-458.0
-448.9
-445.0
-459.4
1-chloropropan-2-ol
C3 H7 ClO
-297.1 9
-306.0
-306.3
-300.2
-296.6
-309.5
-310.1
C3 H7
90.0±1.7 ?
93.7
94.5
89.3
propane-1,2,3-triol
C3 H8 O3
-579.5±2.8 11
-596.5
-598.0
-588.5
-583.1
-598.1
-599.4
propane-1,3-diol
C3 H8 O2
-408.3±0.6 11
-405.1
-409.3
-402.7
-399.7
-411.4
-412.4
propan-1-ol
C3 H8 O
-255.0±0.3 11
-255.9
-260.0
-256.6
-254.2
-264.1
-264.7
propane-2-thiol
C3 H8 S
-76.0±0.2 11
-80.1
-80.0
-79.1
-78.1
-87.8
-88.0
propan-2-ol
C3 H8 O
-272.5±0.3 11
-274.7
-279.0
-275.8
-272.7
-282.2
dimethoxymethane
C3 H8 O2
-348.3±0.2 11
-363.8
-367.6
-356.6
-354.1
-360.2
-361.3
methoxyethane
C3 H8 O
-216.4±0.1 11
-223.2
-227.0
-221.6
-219.2
-226.7
-227.3
C3 H8
-104.4±0.4 11
-102.2
-107.1
-106.7
-104.1
-112.5
-112.6
2-methoxyethanol
C3 H8 O2
-370.6 9
-370.1
-372.8
-364.3
-362.3
-371.0
propane-1-thiol
C3 H8 S
-67.6±0.2 11
-68.8
-67.6
-67.2
-66.5
propane-1,2-diol
C3 H8 O2
-428.1±5.9 11
-433.8
-436.7
-430.8
-426.8
(2S)-propane-1,2-diol
C3 H8 O2
-421.0 12
-433.8
-436.7
-430.8
-426.8
(2R)-propane-1,2-diol
C3 H8 O2
-421.0 12
-433.8
-436.7
-430.8
-426.8
methylsulfanylethane
C3 H8 S
-59.5±0.1 11
-63.0
-62.1
-61.5
-61.8
C3 H8 NO5 P
-1227.2
-1217.8
-1217.6
-1206.4
C3 H8 Se
-265.1
-264.5
-257.0
-253.7
prop-2-ylium
483
propane
N-(phosphonomethyl)glycine
methylselanylethane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
484
1,3-dimethylurea
C3 H8 N2 O
-225.6±0.4 12
-227.4
-236.4
-228.5
-221.9
-231.4
(2R)-1-aminopropan-2-ol
C3 H9 NO
-239.0 12
-241.1
-245.3
-240.0
-238.6
-249.4
chloro(trimethyl)silane
C3 H9 ClSi
-352.8 11
-357.9
-349.9
-355.3
-350.3
-366.9
-367.0
N-methylethanamine
C3 H9 N
-45.2 12
-43.4
-48.7
-44.7
-44.7
-52.9
-53.4
propan-1-amine
C3 H9 N
-70.2±0.2 11
-66.7
-72.2
-69.3
-68.4
-79.0
propan-2-amine
C3 H9 N
-83.7±0.1 11
-80.1
-85.7
-82.7
-82.1
trimethylborane
C3 H9 B
-124.3 11
-112.9
-123.4
-125.6
-120.5
trimethyl phosphate
C3 H9 O4 P
-1080.0 12
-1066.6
-1050.7
-1055.2
-1049.2
trimethylphosphine
C3 H9 P
-103.0
-102.4
-100.5
-100.7
-110.5
N,N-dimethylmethanamine
C3 H9 N
-25.8
-30.9
-25.7
-25.7
-32.2
C3 H9 O3 P
-863.1
-843.7
-847.0
-848.6
isopropylphosphine
C3 H9 P
-64.7
-63.0
-59.8
-59.4
trimethylarsine
C3 H9 As
-23.6
-318.6
-316.3
3-aminopropan-1-ol
C3 H9 NO
-221.0 12
-217.8
-222.2
-216.4
trimethylalumane
C3 H9 Al
-74.1 11
-61.6
-66.2
-69.7
-63.8
trimethylsilane
C3 H10 Si
-160.0±4.8 12
-153.3
-153.8
-156.7
-153.5
1-propaneammonium
C3 H10 N+
546.3
539.9
544.5
546.7
propane-1,3-diamine
C3 H10 N2
-29.9
-35.3
-30.3
-31.6
-428.4
-414.0
-417.7
-418.9
(methoxy-methyl-phosphoryl)oxymethane
methyl-phosphonic-acid-bis-dimethylamide
C3 H11 N2 OP
-23.9±0.3 11
-46.2±10.6 12
-92.0
-69.5
-227.7
-228.4
-74.9
-75.0
532.4
-43.6
-44.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
1,1,2,3,4,4-hexachlorobuta-1,3-diene
C4 Cl6
-30.9±2.4 12
-50.1
-27.8
-18.3
-13.0
1,1,2,3,4,4-hexafluorobuta-1,3-diene
C4 F6
-942.0 9
-1000.9
-1005.4
-987.6
-971.1
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
C4 F8
-1649.0±1.4 12
-1639.3
-1654.4
-1622.1
-1602.2
1,1,2,2,3,3,4,4-octafluorocyclobutane
C4 F8
-1532.9±8.4 11
-1604.2
-1616.6
-1585.5
-1560.2
11.3
39.5
348.4
349.4
341.1
337.2
343.0
341.1
344.7
345.5
337.1
333.6
339.5
337.6
485
2,3,4,5-tetrachlorothiophene
C4 Cl4 S
(Z)-but-2-enedinitrile
C4 H2 N2
(E)-but-2-enedinitrile
C4 H2 N2
furan-2,5-dione
C4 H2 O3
-398.3 11
-410.5
-411.1
-406.8
-402.9
-407.6
-409.6
C4 H2
450.0 12
468.9
473.1
461.0
459.2
458.5
457.3
-87.9
-86.4
-85.2
-83.8
-92.1
-93.4
1,3-butadiyne
1,4-dioxine
340.2 11
C4 H4 O2
C4 H4
304.6 12
297.4
297.5
289.2
288.7
286.3
285.5
4-methylideneoxetan-2-one
C4 H4 O2
-190.2±0.1 11
-195.8
-198.4
-195.9
-193.1
-196.8
-198.3
cyclobutane-1,3-dione
C4 H4 O2
-186.4
-190.0
-184.6
-182.8
-189.0
-190.8
cyclobutane-1,2-dione
C4 H4 O2
-171.9
-176.5
-171.1
-169.2
-174.7
-176.4
furan
C4 H4 O
-34.4
-31.6
-33.4
-34.6
395.4
395.5
389.0
387.4
382.9
382.3
but-1-en-3-yne
3-methylidenecyclopropene
-34.8±0.1 11
C4 H4
pyridazine
C4 H4 N2
278.4±0.1 11
279.1
286.0
282.9
278.3
274.9
274.2
pyrimidine
C4 H4 N2
195.7±0.1 11
187.1
191.1
187.9
185.3
182.7
181.6
butanedinitrile
C4 H4 N2
209.7±0.1 11
219.1
217.8
213.1
210.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
104.8
104.5
∆ f H0 (kJ/mol)
thiophene
1H-pyrimidine-2,4-dione
C4 H4 S
115.1±0.3 11
112.5
123.9
115.0
110.6
C4 H4 N2 O2
-302.9 11
-305.6
-304.3
-300.7
-299.8
-264.9
-262.9
-260.6
-267.3
428.9
425.8
425.1
-308.3
2H-furan-5-one
C4 H4 O2
-264.8
cyclobutadiene
C4 H4
439.7
C4 H4 N2 O2
170.3
177.1
184.7
182.8
185.6
183.3
4-oxidopyrazin-1-ium 1-oxide
486
pyrazine
C4 H4 N2
196.1±0.1 11
202.4
209.7
206.7
203.7
201.0
200.3
oxolane-2,5-dione
C4 H4 O3
-525.4±2.2 11
-534.9
-538.3
-530.7
-525.9
-533.6
-535.6
but-3-yn-2-one
C4 H4 O
79.4
77.1
74.8
75.8
73.2
71.8
2-methylprop-2-enenitrile
C4 H5 N
156.9
154.4
149.0
147.9
147.7
146.5
98.0 12
2-methyl-1,3-oxazole
C4 H5 NO
-67.7
-67.2
-65.1
-66.4
-71.7
-72.8
4-methyl-1,2-oxazole
C4 H5 NO
47.8
46.1
48.2
48.0
44.3
43.2
4-methyl-1,3-oxazole
C4 H5 NO
-59.1
-58.7
-56.2
-58.1
-62.9
-64.0
5-methyl-1,3-oxazole
C4 H5 NO
-62.7
-62.0
-59.7
-61.3
-66.2
-67.2
(2S)-2-aminosuccinate
C4 H5 NO4− −
-74.3
6-amino-1H-pyrimidin-2-one
-408.2
C4 H5 N3 O
-69.4
-67.7
-66.4
-67.9
isocyanocyclopropane
C4 H5 N
288.3
286.4
286.0
281.0
1H-pyrrole
C4 H5 N
111.6
116.6
112.4
108.2
-486.5
-483.1
-469.2
-458.7
192.8
191.3
188.0
184.8
ethyl 2,2,2-trichloroacetate
cyclopropanecarbonitrile
108.3±0.1 11
C4 H5 Cl3 O2
C4 H5 N
182.8 11
101.0
100.5
183.1
182.0
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
4-pyrimidinamine
C4 H5 N3
152.7
156.6
153.7
151.1
146.8
pyrrolidine-2,5-dione
C4 H5 NO2
-368.8±9.3 11
-374.9
-376.7
-371.7
-368.9
-377.5
(2E)-2-butenenitrile
C4 H5 N
138.9±4.0 11
154.1
153.1
147.5
146.4
144.6
143.4
(2Z)-2-butenenitrile
C4 H5 N
134.0 12
154.1
153.1
147.5
146.4
144.6
143.4
buta-1,2-diene
C4 H6
162.3 11
168.0
166.6
160.6
161.7
156.8
156.4
buta-1,3-diene
C4 H6
109.8±0.4 11
118.1
116.2
110.7
110.8
105.8
105.4
but-1-yne
C4 H6
165.2 11
173.6
171.6
166.1
166.7
161.4
160.6
118.6
117.8
487
1-methylimidazole
C4 H6 N2
123.7
126.3
127.6
122.1
2,3-dihydro-1,4-dioxin
C4 H6 O2
-221.1
-222.3
-217.8
-214.7
2,3-dihydrofuran
C4 H6 O
-72.2 9
-76.1
-76.9
-76.6
-75.0
-84.1
-84.9
2,3-dihydrothiophene
C4 H6 S
90.7 11
84.7
84.8
79.9
82.5
72.9
72.6
2,5-dihydrofuran
C4 H6 O
-108.8 12
-63.8
-62.5
-62.8
-63.0
-71.6
-72.4
2,5-dihydrothiophene
C4 H6 S
87.0±0.1 11
84.4
90.9
85.0
82.3
72.7
72.3
2-methylprop-2-enal
C4 H6 O
-112.5±0.7 12
-91.8
-95.5
-94.6
-93.7
-98.4
-99.7
3,6-dihydrodioxine
C4 H6 O2
-16.8
-13.9
-11.0
-11.4
-17.3
-18.7
1-methoxypropa-1,2-diene
C4 H6 O
acetyl acetate
C4 H6 O3
-574.0±1.8 11
-586.8
-592.9
-582.7
-577.6
cyclobutanone
C4 H6 O
-101.2 12
-91.1
-93.2
-90.6
-91.7
-97.7
-98.8
C4 H6
156.6±0.1 11
168.9
167.6
164.7
162.4
154.2
153.7
cyclobutene
59.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
ethenoxyethene
C4 H6 O
ethenylsulfanylethene
C4 H6 S
2-methyl-2-propenoic acid
C4 H6 O2
methyl prop-2-enoate
-13.9±0.2 11
488
-10.5
-12.7
-13.7
-11.8
-18.5
-19.3
167.1
173.5
167.0
159.1
158.2
157.8
-364.9±4.4 12
-362.7
-365.5
-362.6
-359.7
-367.5
-368.8
C4 H6 O2
-333.0 11
-309.9
-313.7
-309.2
-305.2
-311.0
-312.5
(E)-but-2-enal
C4 H6 O
-102.2±1.7 11
-97.1
-108.0
-107.4
-99.3
-104.6
-105.8
(E)-but-2-enoic acid
C4 H6 O2
-368.2±10.1 12
-356.4
-367.0
-364.2
-353.8
(Z)-but-2-enoic acid
C4 H6 O2
-354.5 12
-333.3
-336.4
-333.2
-330.8
-339.9
-341.4
ethenyl acetate
C4 H6 O2
-315.0±0.7 11
-319.2
-323.1
-318.5
-314.6
-322.1
1-methylpyrazole
C4 H6 N2
159.3
166.4
166.7
158.1
(4R)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
-566.2
-570.8
-561.0
-555.6
-562.9
(4S)-4-methyl-1,3-dioxolan-2-one
C4 H6 O3
-566.8
-571.0
-561.4
-556.2
-563.9
butane-2,3-dione
C4 H6 O2
-332.9
-338.7
-332.2
-329.3
-335.9
oxolan-2-one
C4 H6 O2
-370.7±7.2 11
-374.9
-378.8
-373.3
-369.2
2-methylprop-1-en-1-one
C4 H6 O
-124.0 12
-87.6
-91.3
-91.8
-88.6
-93.8
-94.9
4-methyloxetan-2-one
C4 H6 O2
-332.3
-337.7
-331.7
-327.9
-333.8
-335.2
150.7
151.0
144.3
147.8
139.8
139.1
95.8
99.0
98.8
93.9
88.9
-63.2
-60.4
-56.8
-54.2
-66.5
-77.4
-74.5
2-butyne
C4 H6
145.7±0.2 11
5-methyl-1H-imidazole
C4 H6 N2
3,4-dichlorobut-1-ene
C4 H6 Cl2
-64.4 12
1,3-dichlorobut-2-ene
C4 H6 Cl2
-79.0 9
-85.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
C4 H6 Cl2
-66.2 12
-62.0
-58.2
-55.0
-53.6
-67.9
2-isocyanopropane
C4 H7 N
61.0 12
116.8
112.3
112.8
111.5
110.2
109.2
2-methylpropanenitrile
C4 H7 N
23.8±0.5 11
33.2
28.9
26.9
27.2
23.9
22.8
-795.4
-801.4
-788.0
-783.0
38.7
34.5
32.2
32.3
(E)-1,4-dichlorobut-2-ene
(2S)-2-aminobutanedioic acid
butanenitrile
C4 H7 NO4
C4 H7 N
33.5±0.1 11
4-chlorobutanoic acid
C4 H7 ClO2
-485.5
-487.9
-478.5
-474.9
3-chlorobutanoic acid
C4 H7 ClO2
-501.2
-504.9
-495.0
-490.1
2-chlorobutanoic acid
C4 H7 ClO2
-502.2
-505.2
-496.0
-490.5
489
3-methoxypropanenitrile
C4 H7 NO
-79.0 12
-75.8
-78.9
-76.2
-76.2
pyrrolidin-2-one
C4 H7 NO
-197.6±0.6 12
-201.3
-203.6
-201.0
-198.9
3-methyl-1,3-oxazolidin-2-one
C4 H7 NO2
-365.9
-368.8
-360.5
-357.4
ethyl chloroacetate
C4 H7 ClO2
-462.0
-463.7
-454.2
-448.6
C4 H7 NO
-129.6
-140.0
-135.1
2,5-dihydro-1H-pyrrole
C4 H7 N
120.4
120.1
2-pyrrolidinethione
C4 H7 NS
36.4
(1E)-1-fluoro-1-butene
C4 H7 F
-182.9
(1Z)-1-fluoro-1-butene
C4 H7 F
-190.0
(1E)-1-chloro-1-butene
C4 H7 Cl
-24.4 12
-24.7
-34.1
-33.7
(1Z)-1-chloro-1-butene
C4 H7 Cl
-24.4 12
-33.0
-35.5
-35.5
(NE)-N-ethylideneacetamide
-498.3
-208.5
-209.6
-129.2
-135.0
-136.7
118.5
115.8
106.9
106.3
40.0
37.7
37.6
-197.4
-196.1
-182.0
-192.7
-193.5
-189.1
-200.0
-200.8
-31.2
-42.3
-42.6
30.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
(1E)-1-bromo-1-butene
C4 H7 Br
12.9
7.9
13.9
26.3
(1Z)-1-bromo-1-butene
C4 H7 Br
4.7
7.2
11.9
18.2
2-ethyloxirane
C4 H8 O
-112.7±3.8 12
-117.8
-121.6
-117.8
-116.8
-123.9
1,3-dioxane
C4 H8 O2
-340.1±2.5 11
-349.5
-351.3
-344.4
-340.6
-349.6
1,3-dithiane
C4 H8 S2
-10.0 11
14.2
22.1
19.2
17.8
7.1
1,4-dichlorobutane
C4 H8 Cl2
-180.5±2.5 11
-188.5
-186.9
-180.5
-177.9
-195.6
1,4-dioxane
C4 H8 O2
-315.5±0.4 11
-299.8
-301.8
-295.3
-290.9
-299.2
1,4-oxathiane
C4 H8 OS
-145.1
-142.7
-140.5
-139.2
490
C4 H8
-0.3±0.3 11
6.0
1.6
-0.9
0.5
-7.1
-7.5
butan-2-one
C4 H8 O
-238.8±0.2 11
-238.7
-244.6
-241.0
-238.4
-247.3
-248.3
2-methylpropanoic acid
C4 H8 O2
-481.1±4.3 12
-482.2
-488.2
-481.9
-477.7
-487.1
-488.4
3-methylthietane
C4 H8 S
28.7
28.6
28.4
26.8
17.2
(2S)-2,4-diamino-4-oxo-butanoic acid
C4 H8 N2 O3
-580.2
-587.3
-574.3
-571.4
1-chloro-2-(2-chloroethoxy)ethane
C4 H8 Cl2 O
-306.1 9
-313.7
-309.6
-300.1
-296.3
butanal
C4 H8 O
-206.0±1.1 11
-207.9
-213.6
-210.0
-207.8
butanoic acid
C4 H8 O2
-475.1±1.3 11
-477.2
-482.4
-476.8
-472.7
(Z)-but-2-en-1-ol
C4 H8 O
-150.2
-152.9
-152.8
-151.3
but-1-ene
-483.7
-485.0
(Z)-but-2-ene
C4 H8
-7.3±0.2 11
-0.1
-3.1
-6.3
-5.1
-13.6
-13.9
ethyl acetate
C4 H8 O2
-444.2±0.5 11
-452.2
-458.9
-452.0
-445.8
-454.4
-455.8
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
491
ethoxyethene
C4 H8 O
-140.8±0.1 11
-136.2
-139.7
-138.2
-133.1
-141.1
-141.8
2-methylpropanal
C4 H8 O
-215.8±0.1 11
-214.2
-220.4
-216.4
-214.2
-221.5
-222.6
methylcyclopropane
C4 H8
25.0 12
30.4
26.5
25.5
24.9
16.9
16.7
2-methylprop-1-ene
C4 H8
-17.0±0.2 11
-11.1
-15.4
-17.7
-16.9
propyl formate
C4 H8 O2
-407.6 12
-419.4
-425.6
-417.9
-413.9
tetrahydrothiophene 1,1-dioxide
C4 H8 O2 S
-381.4±12.2 12
-353.3
-335.8
-346.9
-350.8
oxolane
C4 H8 O
-184.1±0.1 11
-184.5
-187.0
-184.2
-181.8
(E)-but-2-ene-1,4-diol
C4 H8 O2
-299.5±1.8 12
-301.9
-298.3
-297.6
(Z)-but-2-ene-1,4-diol
C4 H8 O2
-295.6±0.8 12
-293.2
-300.2
-296.9
-290.3
(E)-but-2-en-1-ol
C4 H8 O
-157.8
-161.0
-160.7
-159.2
methyl propanoate
C4 H8 O2
-439.7
-445.5
-438.2
-433.2
3-aminobutyronitrile
C4 H8 N2
58.4
54.0
53.5
52.1
thiolane
C4 H8 S
-33.5
-31.2
-33.3
-33.9
-427.5 12
-34.0±0.3 11
-24.6
-44.8
thiolane 1-oxide
C4 H8 OS
-140.7
-135.9
-139.0
-138.0
2-methoxy-1,3-dioxolane
C4 H8 O3
-510.8
-512.2
-499.9
-496.2
cyclobutanol
C4 H8 O
-143.1
-146.7
-144.7
-143.4
-154.1
but-3-en-2-ol
C4 H8 O
-159.7
-163.5
-163.1
-161.1
-169.5
cyclobutane
C4 H8
28.3±0.4 11
33.0
28.3
27.7
28.3
(E)-2-butene
C4 H8
-11.1±0.2 11
-5.3
-8.9
-11.8
-10.6
-194.0 12
-45.1
18.2
-18.6
-18.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-139.3
-145.3
-146.2
∆ f H0 (kJ/mol)
492
2,2-dimethyloxirane
C4 H8 O
-130.8 9
-140.2
-144.4
-140.6
2-methyl-1,3-dioxolane
C4 H8 O2
-351.0±1.4 11
-358.6
-359.8
-352.9
1-bromobutane
C4 H9 Br
-108.0±1.4 11
-128.3
-120.7
-111.4
-106.3
1-chloro-2-methylpropane
C4 H9 Cl
-160.8±1.3 11
-165.9
-168.4
-165.0
-161.7
-175.0
-175.2
1-chlorobutane
C4 H9 Cl
-152.8±3.7 11
-156.5
-158.8
-155.6
-152.7
-167.0
-167.2
2-bromo-2-methylpropane
C4 H9 Br
-133.1±1.0 11
-152.0
-149.4
-141.3
-135.7
2-bromobutane
C4 H9 Br
-125.2±7.9 11
-139.4
-134.1
-126.3
-120.4
2-chloro-2-methylpropane
C4 H9 Cl
-183.9±1.5 11
-188.5
-192.7
-188.7
-184.5
(2R)-2-chlorobutane
C4 H9 Cl
-162.1±1.4 11
-175.5
-172.1
morpholine
C4 H9 NO
-149.8±8.7 12
-149.3
-151.8
-146.2
-145.9
N-methylpropanamide
C4 H9 NO
-248.7
-255.9
-250.6
-245.8
0.3
-2.5
-1.2
-1.9
pyrrolidine
C4 H9 N
-3.5±0.1 11
-359.0
(2S,3R)-2-amino-3-hydroxybutanoic acid
C4 H9 NO3
-629.7
-634.8
-624.4
-619.4
N-ethylacetamide
C4 H9 NO
-254.8
-260.7
-255.2
-252.5
3-chlorobutan-1-ol
C4 H9 ClO
-318.6
-321.5
-314.5
-310.9
2-chlorobutan-1-ol
C4 H9 ClO
-318.6
-321.0
-314.6
-310.0
1-chloro-2-ethoxyethane
C4 H9 ClO
-301.3 11
-286.0
-286.2
-279.4
-275.7
1-bromo-2-methylpropane
C4 H9 Br
-134.0 12
-136.9
-129.5
-120.6
-115.2
(2S)-2-bromobutane
C4 H9 Br
-135.4
-131.0
-123.2
-117.2
-154.9
-256.6
-325.2
-289.2
-290.0
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
(2R)-2-bromobutane
C4 H9 Br
-139.4
-134.1
-126.3
-120.4
butanamide
C4 H9 NO
-282.0 11
-277.2
-282.5
-278.2
-275.7
2-methyl-2-nitropropane
C4 H9 NO2
-176.1±1.4 11
-184.8
-192.1
-181.6
-181.4
-181.7
N,N-dimethylacetamide
C4 H9 NO
-226.0±1.7 11
-232.9
-239.4
-233.5
-228.7
-237.3
C4 H9 F
-330.8 12
-359.3
-366.8
-362.6
-356.1
-366.7
1,2-dimethoxyethane
C4 H10 O2
-346.0 12
-356.7
-360.6
-350.8
-347.5
-356.4
butane-1,4-diol
C4 H10 O2
-427.8±1.0 11
-429.0
-433.6
-427.5
-424.9
-438.3
butane-1-thiol
C4 H10 S
-87.9±0.1 11
-89.0
-89.1
-88.9
-87.9
-100.9
butan-1-ol
C4 H10 O
-274.9±0.3 11
-275.3
-280.7
-277.5
-274.8
-286.8
2-methylpropan-1-ol
C4 H10 O
-283.3±0.4 11
-284.2
-290.0
-286.7
-283.3
-294.7
2-methylpropane-2-thiol
C4 H10 S
-109.4±0.2 11
-114.3
-115.8
-115.4
-113.8
-122.6
(3R)-butane-1,3-diol
C4 H10 O2
-454.1 12
-444.9
-450.1
-444.4
-440.2
(3S)-butane-1,3-diol
C4 H10 O2
-454.1 12
-444.9
-450.1
-444.4
-440.2
C4 H10
-126.0±0.6 11
-122.1
-128.3
-128.2
-125.2
(2-hydroxyethoxy)ethan-2-ol
C4 H10 O3
-558.8±17.5 12
-552.3
-554.9
-545.1
-541.2
ethylsulfanylethane
C4 H10 S
-83.4±0.2 11
-84.9
-84.9
-85.3
-84.3
2-methylpropane
C4 H10
-134.6±0.4 11
-130.2
-136.8
-136.3
C4 H10 O
-252.0 11
-255.8
-261.2
-256.2
-252.7
582.2
576.2
580.0
581.4
2-fluoro-2-methylpropane
493
butane
2-methoxypropane
pyrrolidin-1-ium
C4 H10 N+
-367.4
-101.1
-136.0
-96.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-248.7
-249.4
-64.2
-64.5
∆ f H0 (kJ/mol)
2-ethoxyethanol
C4 H10 O2
-400.0 12
-404.2
-408.1
-400.9
-396.9
1-methoxypropane
C4 H10 O
-238.1±0.2 11
-242.0
-247.0
-242.1
-238.9
2-(2-hydroxyethylsulfanyl)ethanol
C4 H10 O2 S
-384.0 9
-385.9
-384.1
-378.7
-377.9
trimethoxymethane
C4 H10 O3
-552.5
-556.9
-542.7
-537.5
butane-1,4-dithiol
C4 H10 S2
-54.8
-48.9
-48.6
-49.6
-987.7
-964.1
-968.8
-967.5
1-[chloro(ethoxy)phosphoryl]oxyethane
-50.6 11
C4 H10 ClO3 P
C4 H10 O4 S
-755.8±0.8 11
-758.9
-732.9
-741.9
-749.9
(2S)-butane-2-thiol
C4 H10 S
-96.7±0.2 11
-100.3
-100.9
-100.9
-99.0
ethyldisulfanylethane
C4 H10 S2
-75.8±2.4 11
-54.5
-73.2
-75.0
-50.7
diethyl sulfite
C4 H10 O3 S
-551.9±0.3 11
-539.4
-527.1
-527.7
-532.3
butane-2,3-diol
C4 H10 O2
-473.9±13.5 11
-463.0
-467.6
-462.2
-457.6
(2R,3R)-butane-2,3-diol
C4 H10 O2
-454.1 12
-458.3
-463.0
-457.4
-453.3
(2S,3S)-butane-2,3-diol
C4 H10 O2
-454.1 12
-458.3
-463.0
-457.4
-453.3
-464.8
(2R,3S)-butane-2,3-diol
C4 H10 O2
-477.0 12
-465.2
-469.9
-464.6
-460.0
-471.7
(2R)-butan-2-ol
C4 H10 O
-290.7 12
-294.6
-299.7
-296.9
-293.4
-304.9
(2S)-butan-2-ol
C4 H10 O
-290.7 12
-291.3
-297.4
-294.4
-290.4
butane-1,2-diol
C4 H10 O2
-445.4±0.6 12
-438.6
-443.3
-437.3
-433.7
(2S)-butane-1,2-diol
C4 H10 O2
-450.4
-455.0
-449.5
-444.7
(2R)-butane-1,2-diol
C4 H10 O2
-446.1
-450.1
-444.6
-439.7
diethyl sulfate
494
-305.5
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-263.0
-263.7
-245.1
-246.2
∆ f H0 (kJ/mol)
ethoxyethane
C4 H10 O
-251.8±0.7 11
-256.4
-260.6
-256.6
-253.0
2-methylpropan-2-ol
C4 H10 O
-312.4±0.1 11
-314.3
-320.2
-317.4
-313.4
2-hydroperoxy-2-methylpropane
C4 H10 O2
-244.1±1.6 11
-244.4
-250.0
-244.5
-237.8
1,1-dimethoxyethane
C4 H10 O2
-389.7 11
-398.1
-402.6
-393.1
-388.9
2-methylpropane-1-thiol
C4 H10 S
-97.0±0.2 11
-97.1
-96.8
2-methylsulfanylpropane
C4 H10 S
-89.8±0.6 11
-92.9
-94.2
-93.5
-92.7
C4 H11 NO2
-400.8±6.6 11
-374.9
-378.6
-369.7
-369.3
N-ethylethanamine
C4 H11 N
-71.8±0.4 11
-71.0
-77.1
-74.0
-73.4
2-methylpropan-1-amine
C4 H11 N
-98.7±0.1 11
-92.2
-99.1
-96.3
-95.5
butan-1-amine
C4 H11 N
-92.0±0.1 11
-86.2
-93.0
-90.4
-89.2
(2S)-butan-2-amine
C4 H11 N
-104.4±0.3 11
-101.2
-107.5
-105.2
-104.2
2-methylpropan-2-amine
C4 H11 N
-120.5±0.6 11
-117.7
-124.8
-122.1
-121.3
2-aminobutan-1-ol
C4 H11 NO
-202.0 12
-257.2
-262.8
-257.4
-256.3
diethyl hydrogen phosphate
C4 H11 O4 P
-1160.3
-1136.8
-1144.2
-1144.5
tert-butylphosphine
C4 H11 P
-96.1
-95.8
-93.2
-92.4
tert-butylarsine
C4 H11 As
-316.7
-314.0
-316.4
-315.0
diethylarsine
C4 H11 As
-308.3
-304.4
-307.7
-305.3
diethylphosphine
C4 H11 P
-89.0
-88.5
-87.3
-85.8
-198.4
-204.4
-196.9
-195.7
2-(2-hydroxyethylamino)ethanol
495
2-(dimethylamino)ethanol
C4 H11 NO
-202.5±0.9 11
-107.1
-103.3
-103.6
-101.8
-102.2
-101.5
-98.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
tetramethylammonium
C4 H12 N+
529.1
518.4
526.5
529.5
tetramethylphosphonium
C4 H12 P+
387.0
385.8
387.7
389.5
-1204.6
-1215.6
-1208.1
-1149.0 9
tetramethoxysilane
C4 H12 O4 Si
tetramethylalumanuide
C4 H12 Al−
-254.0
-260.3
-267.8
tetramethylborate
C4 H12 B−
-267.6
-277.5
-281.0
-277.9
C4 H12 FN2 OP
-729.8
-710.5
-716.4
-717.9
-216.3
-217.4
-224.2
-219.3
522.7
513.6
519.4
521.9
N-[dimethylamino(fluoro)phosphoryl]-Nmethylmethanamine
-237.1±3.4 11
496
tetramethylsilane
C4 H12 Si
N-methyl-1-propanaminium
C4 H12 N+
2-(2-aminoethylamino)ethanol
C4 H12 N2 O
-191.0 12
-183.7
-189.1
-180.9
-182.2
C4 H13 N3
-5.9±0.1 12
4.9
-1.8
5.9
2.8
-812.8
-812.2
-800.9
-784.5
-44.4
-24.7
-14.8
-11.1
N-(2-aminoethyl)ethane-1,2-diamine
2,3,4,5,6-pentafluoropyridine
C5 F5 N
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
C5 Cl6
-102.0 12
thiophene-2-carbonitrile
C5 H3 NS
251.2
263.5
251.4
246.6
247.8
246.6
thiophene-3-carbonitrile
C5 H3 NS
246.9
259.1
247.1
241.6
242.6
241.5
2,6-difluoropyridine
C5 H3 F2 N
-299.6
-295.8
-296.7
-291.3
-302.2
-303.6
C5 H4
422.7
427.1
413.8
413.1
409.5
2,4-cyclopentadien-1-one
C5 H4 O
60.5
61.1
56.0
55.8
49.4
3-fluoropyridine
C5 H4 FN
-54.6
-48.4
-52.8
-50.1
-58.5
penta-1,3-diyne
48.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
497
4-chloropyridine
C5 H4 ClN
103.0
112.3
106.9
106.7
99.6
pyran-4-one
C5 H4 O2
-165.8
-164.6
-166.6
-162.7
-170.0
pyran-4-thione
C5 H4 OS
55.6
62.5
55.8
57.6
53.7
thiopyran-4-thione
C5 H4 S2
228.2
242.5
230.4
227.8
225.9
furan-2-carbaldehyde
C5 H4 O2
-160.4
-158.0
-158.0
-157.0
2-fluoropyridine
C5 H4 FN
-81.0
-76.0
-80.6
-78.5
2-bromopyridine
C5 H4 BrN
139.0
152.4
151.4
153.2
3-chloropyridine
C5 H4 ClN
105.6
115.1
110.0
109.7
3-bromopyridine
C5 H4 BrN
145.0
158.9
157.8
159.3
2-chloropyridine
C5 H4 ClN
97.4
106.2
100.9
cyclopent-4-ene-1,3-dione
C5 H4 O2
-196.2
-197.2
3-methylfuran-2,5-dione
C5 H4 O3
-447.2 11
-459.4
7H-purin-6-amine
C5 H5 N5
205.7 11
2-amino-3,7-dihydropurin-6-one
pyridine
-151.0 11
C5 H5 N5 O
C5 H5 N
140.4±0.1 11
-171.5
-86.9
102.7
102.1
100.7
93.4
92.8
-197.4
-194.6
-201.5
-460.8
-457.4
-452.5
-458.2
222.0
233.0
228.5
223.9
14.2
19.8
20.3
20.0
142.2
148.4
140.2
138.9
133.1
132.5
297.5
297.6
287.5
289.4
285.0
284.7
125.9
125.5
1,2,3-pentatriene
C5 H6
cyclopenta-1,3-diene
C5 H6
133.1±2.0 11
143.1
145.5
136.7
135.2
1-penten-3-yne
C5 H6
249.0 12
257.1
257.4
247.5
248.1
2-methylbut-1-en-3-yne
C5 H6
260.0 12
268.6
259.4
250.7
258.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-87.2
∆ f H0 (kJ/mol)
2-methylfuran
C5 H6 O
2-methylpyrimidine
C5 H6 N2
2-methylthiophene
C5 H6 S
3-methylfuran
-66.3 12
498
-77.6
-75.3
-78.5
-78.2
-86.4
139.5
142.5
138.1
136.5
135.0
83.8±0.5 11
80.6
89.8
81.0
77.3
70.9
70.7
C5 H6 O
-67.2 12
-66.3
-64.5
-67.2
-67.6
-75.4
-76.2
3-methylthiophene
C5 H6 S
82.8±0.5 11
80.4
89.8
80.9
76.9
70.8
70.5
4H-pyran
C5 H6 O
-6.7
-5.0
-10.1
-8.2
-18.0
-18.9
5-methylpyrimidine
C5 H6 N2
150.1
155.8
151.8
147.3
144.2
(Z)-pent-3-en-1-yne
C5 H6
264.8
259.9
255.3
255.1
250.2
-305.1
-306.4
-305.7
-301.9
-310.1
-205.0
-218.4
-218.3
-201.5
-211.5
-212.7
745.3
749.3
742.9
742.4
732.7
731.9
255.0
254.1
5-methyl-3H-furan-2-one
C5 H6 O2
furan-2-ylmethanol
C5 H6 O2
pyridinium
C5 H6 N+
5-methyl-1H-pyrimidine-2,4-dione
(E)-pent-3-en-1-yne
259.3 12
-214.2±4.1 11
C5 H6 N2 O2
-328.7 11
-339.8
-344.9
-342.3
-334.4
C5 H6
259.3 12
269.5
261.2
260.0
259.7
249.4
furan-2-ylmethanethiol
C5 H6 OS
-41.1
-33.2
-36.3
-37.0
ethyl prop-2-ynoate
C5 H6 O2
-121.8
-125.8
-125.5
-120.8
cyclopent-3-en-1-one
C5 H6 O
-89.8
-90.5
-93.5
-91.8
-101.5
-102.7
cyclopent-2-en-1-one
C5 H6 O
-89.8
-90.5
-93.5
-91.8
-101.5
-102.7
283.8
283.4
274.2
273.9
113.9
111.9
105.9
105.1
101.7
100.5
1-penten-4-yne
3-methylbut-2-enenitrile
C5 H6
C5 H7 N
269.0 12
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
cyclobutanecarbonitrile
C5 H7 N
147.4 11
162.7
158.9
155.5
154.2
1-methylpyrrole
C5 H7 N
103.1 11
103.2
106.8
102.8
99.3
92.7
92.1
C5 H7 NO2
-316.1 12
-288.6
-292.6
-289.1
-285.6
-290.0
-292.2
pent-1-yne
C5 H8
144.4 12
153.0
149.8
144.0
144.9
2-methylbuta-1,3-diene
C5 H8
75.6±0.2 11
84.1
81.4
75.2
75.8
68.8
68.4
3,3-dimethylcyclopropene
C5 H8
226.8
222.8
219.8
218.8
212.1
211.6
3,4-dihydro-2H-pyran
C5 H8 O
-116.7
-118.7
-119.9
-117.0
-127.1
3,6-dihydro-2H-pyran
C5 H8 O
-99.5
-100.1
-101.2
-99.6
cyclopentanone
C5 H8 O
-192.6±1.0 11
-192.6
-196.8
-196.5
-193.1
-204.0
C5 H8
33.4±1.0 11
43.2
42.1
36.4
37.2
25.8
ethyl prop-2-enoate
C5 H8 O2
-348.2±6.7 11
-340.3
-344.7
-341.5
-336.0
methyl 2-methylprop-2-enoate
C5 H8 O2
-353.7±8.9 12
-344.7
-349.0
-345.3
-340.7
oxan-4-one
C5 H8 O2
-313.5
-318.0
-312.4
-308.4
ethyl 2-cyanoacetate
499
cyclopentene
25.4
-347.9
(3E)-penta-1,3-diene
C5 H8
75.9±0.2 11
86.5
84.1
77.8
78.2
70.8
70.4
(3Z)-penta-1,3-diene
C5 H8
82.3±0.8 11
92.1
90.0
83.5
83.9
76.3
75.9
1,5-dimethylpyrazole
C5 H8 N2
126.8
124.5
129.9
125.2
120.5
126.3
104.9
99.2
117.4
110.2
penta-1,4-diene
C5 H8
105.9±0.4 11
pyrrolidine-1-carbonitrile
C5 H8 N2
150.7
148.9
146.2
morpholine-4-carbonitrile
C5 H8 N2 O
-2.1
-3.5
-1.0
-2.2
109.7
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
pentane-2,4-dione
C5 H8 O2
1-cyclopropylethanone
C5 H8 O
-383.0±3.6 11
-368.7
-377.0
-369.7
-366.7
-374.1
-116.9
-121.7
-119.9
-119.8
-127.8
500
spiropentane
C5 H8
185.3±0.1 11
191.2
189.7
185.8
183.4
3-methyl-1,2-butadiene
C5 H8
129.1 12
135.5
132.9
126.6
127.9
121.6
2,3-pentadiene
C5 H8
133.1 11
141.4
139.2
132.6
134.2
127.1
1,2-pentadiene
C5 H8
140.7 11
148.4
145.7
139.3
141.1
134.1
pent-2-yne
C5 H8
120.7 12
135.5
134.2
127.2
128.8
121.2
3-methyl-1-butyne
C5 H8
136.4 12
147.6
143.7
138.2
139.4
133.0
penta-1,3-diene
C5 H8
86.5
84.1
77.8
78.2
70.8
-147.8
-152.2
-152.4
-180.0 12
3-methylbut-3-en-2-one
C5 H8 O
1,2,3,6-tetrahydropyridine
C5 H9 N
81.3
79.3
76.9
75.8
65.8
1,3-dimethylimidazol-1-ium
C5 H9 N2
664.7
662.8
665.5
664.0
656.7
2,2-dimethylpropanenitrile
C5 H9 N
-2.4±0.1 11
0.7
-4.7
-7.3
-6.2
2-aminopentanedioic acid
C5 H9 NO4
-824.0 12
-822.4
-828.4
-815.5
-810.6
4-methyl-2,6,7-trioxa-1λ 5 -
C5 H9 O4 P
-1021.7
-998.5
-1004.8
-1005.1
-157.8
phosphabicyclo[2.2.2]octane 1-oxide
C5 H9 N
11.0±0.7 11
18.5
13.2
10.6
11.0
(2S)-pyrrolidine-2-carboxylic acid
C5 H9 NO2
-366.2 11
-391.0
-395.5
-388.9
-387.0
2-chloropentanoic acid
C5 H9 ClO2
-516.9
-521.5
-512.7
-506.3
pentanenitrile
120.5
-158.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
71.9
71.0
∆ f H0 (kJ/mol)
3-chloropentanoic acid
C5 H9 ClO2
-520.8
-528.7
-520.2
-510.2
4-chloropentanoic acid
C5 H9 ClO2
-522.4
-527.2
-517.7
-512.6
4-methyl-2,6,7-trioxa-1-
C5 H9 O3 P
-693.4
-680.4
-679.9
-682.5
C5 H9 O3 PS
-766.7
-739.1
-745.8
-747.7
methyl 2-chlorobutanoate
C5 H9 ClO2
-486.4
-491.3
-481.0
-473.8
methyl 3-chlorobutanoate
C5 H9 ClO2
-501.6
-506.8
-496.4
-489.0
methyl 4-chlorobutanoate
C5 H9 ClO2
-487.5
-491.1
-480.7
-475.4
N-acetyl-N-methyl-acetamide
C5 H9 NO2
-373.4
-378.8
-370.6
-366.8
1-methyl-2-pyrrolidinone
C5 H9 NO
-203.1±10.9 12
-215.8
-218.4
-215.7
-213.0
2-isocyano-2-methylpropane
C5 H9 N
40.0 12
79.8
73.6
73.5
72.8
1-methyl-2-pyrrolidinethione
C5 H9 NS
-195.5 9
18.9
22.3
19.9
20.3
(5R)-5-methyl-2-pyrrolidinethione
C5 H9 NS
1.5
2.8
0.3
1.1
phosphabicyclo[2.2.2]octane
4-methyl-1-thioxo-2,6,7-trioxa-1phosphabicyclo[2.2.2]octane
501
(1E)-1-fluoro-1-pentene
C5 H9 F
-225.4 12
-203.6
-219.4
-218.4
-203.9
-216.8
-217.6
(1Z)-1-fluoro-1-pentene
C5 H9 F
-225.4 12
-210.6
-220.8
-220.0
-210.9
-223.9
-224.7
(1E)-1-chloro-1-pentene
C5 H9 Cl
-45.5
-56.1
-56.0
-58.2
-58.6
(1Z)-1-chloro-1-pentene
C5 H9 Cl
-57.9
-58.1
-53.0
(1E)-1-bromo-1-pentene
C5 H9 Br
-14.2
-8.5
4.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
(1Z)-1-bromo-1-pentene
C5 H9 Br
-15.8
-15.5
-11.0
-3.7
1,1-dimethylcyclopropane
C5 H10
-8.2 11
-4.2
-9.1
-10.8
-10.8
-19.3
pent-1-ene
C5 H10
-21.3±0.3 11
-13.0
-18.1
-21.5
-19.5
-29.7
2,2-dimethylpropanal
C5 H10 O
-249.6 12
-247.3
-255.2
-251.5
-248.6
pentan-2-one
C5 H10 O
-259.1±0.2 11
-258.0
-265.1
-261.9
-258.7
-269.7
C5 H10
-27.6±0.1 11
-21.5
-27.7
-30.2
-28.5
-36.9
3-methylbutanoic acid
C5 H10 O2
-509.2±5.9 11
-505.6
-512.7
-507.1
-502.3
pentan-3-one
C5 H10 O
-257.9±0.1 11
-262.5
-266.5
-263.8
-260.2
butyl formate
C5 H10 O2
-427.1 12
-439.1
-446.5
-439.2
-434.8
cyclopentane
C5 H10
-76.8±0.3 11
-71.2
-72.8
-75.5
-75.4
ethyl (2S)-2-hydroxypropanoate
C5 H10 O3
-635.0 12
-633.0
-638.2
-629.7
-622.0
ethyl propanoate
C5 H10 O2
-463.5±0.1 11
-472.1
-478.5
-472.5
-466.1
-627.0
-632.5
-621.3
-618.1
3-methylbut-1-ene
502
(2S)-2,5-diamino-5-oxo-pentanoic acid
C5 H10 N2 O3
2-methylpropyl formate
C5 H10 O2
-436.3 12
-429.8
-438.8
-430.8
-425.8
tert-butyl formate
C5 H10 O2
-465.1 12
-467.4
-475.9
-468.6
-462.9
pentanoic acid
C5 H10 O2
-493.4±3.1 11
-497.3
-503.8
-498.5
-494.1
propyl acetate
C5 H10 O2
-464.8 12
-471.2
-479.2
-472.8
-465.9
[(2S)-oxolan-2-yl]methanol
C5 H10 O2
-369.2±0.1 11
-384.9
-387.8
-383.0
-378.5
oxane
C5 H10 O
-222.8±1.0 11
-224.1
-227.7
-225.8
-222.2
-271.4
-37.3
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-77.1
-77.4
∆ f H0 (kJ/mol)
C5 H10 O2
-450.7 12
-459.3
-466.2
-459.4
-453.9
(Z)-pent-2-ene
C5 H10
-26.7±0.8 11
-18.7
-23.3
-26.6
-24.8
(E)-pent-2-ene
C5 H10
-31.4±0.5 11
-24.2
-29.2
-32.3
-30.6
cyclopentanol
C5 H10 O
-242.6±0.1 11
-237.8
-241.3
-241.3
-237.9
2-methyltetrahydrofuran
C5 H10 O
-218.1 12
-224.8
-228.7
-226.7
-223.1
3-methylbutan-2-one
C5 H10 O
-262.6 11
-261.5
-269.6
-265.8
-262.4
diethylcyanamide
C5 H10 N2
131.5
78.4
77.9
128.3
C5 H10 N2 O
-203.1
-206.2
-200.2
-198.1
methyl butanoate
1,3-dimethylimidazolidin-2-one
503
thiane
C5 H10 S
-63.5±0.2 11
-63.3
-63.2
-65.2
-64.8
diethyl carbonate
C5 H10 O3
-638.7±0.7 11
-651.9
-658.3
-648.7
-640.9
2-methoxyethyl acetate
C5 H10 O3
-554.1
-560.5
-548.7
-543.6
(1R,2S)-1,2-dimethylcyclopropane
C5 H10
0.7 12
7.1
2.5
0.8
1.0
-8.8
(1R,2R)-1,2-dimethylcyclopropane
C5 H10
-3.2 12
1.7
-3.2
-4.8
-4.8
-14.1
ethylcyclopropane
C5 H10
3.2 12
9.5
4.2
2.9
2.8
-7.0
1-methylcyclobutane
C5 H10
-6.8 12
4.7
-2.2
-2.9
-1.4
2-methylbut-1-ene
C5 H10
-35.1±0.2 11
-27.9
-33.7
-36.2
-34.8
2-methylbut-2-ene
C5 H10
-41.4±0.6 11
-34.5
-38.6
-41.9
-40.7
-30.2
-28.0
-23.9
-20.4
selenane
C5 H10 Se
-50.6
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-
C5 H10 O5
-910.4
-897.6
2,3,4-triol
C5 H10 O2 S
-420.0 12
-384.6
-368.9
-380.0
-383.5
2-methylbutanal
C5 H10 O
-235.2 12
-229.3
-237.8
-233.6
-231.1
2-methylthiolane
C5 H10 S
-64.0±0.2 12
-64.4
-66.6
-66.1
1-bromopentane
C5 H11 Br
-129.0±0.2 11
-148.5
-142.2
-133.2
-127.9
1-chloro-3-methylbutane
C5 H11 Cl
-180.0±0.4 11
-184.8
-189.2
-185.9
-182.0
1-chloropentane
C5 H11 Cl
-174.9±0.1 11
-176.8
-180.4
-177.4
-174.2
C5 H11 NO2 S
-413.5 11
-426.7
-428.3
-420.3
-419.4
1-methylpyrrolidine
C5 H11 N
-8.1 12
-13.7
-17.8
-16.0
-15.9
piperidine
C5 H11 N
-48.0±1.0 11
-43.6
-48.1
-47.8
-47.5
C5 H11 NO2 Se
-395.2
-395.5
-381.0
-376.8
trimethyl glycine
C5 H11 NO2
-279.8
-335.7
-322.3
-273.7
valine
C5 H11 NO2
-455.1 11
-469.3
-476.8
-469.2
-465.1
1-fluoro-2-methylbutane
C5 H11 F
-347.9 12
-341.4
-349.4
-345.2
-339.6
1-bromo-3-methylbutane
C5 H11 Br
-125.5 12
-155.1
-148.5
-139.1
-133.8
(2S)-1-bromo-2-methylbutane
C5 H11 Br
-127.5 12
-153.5
-148.0
-139.5
-133.6
(2R)-1-bromo-2-methylbutane
C5 H11 Br
-125.5 12
-153.5
-148.0
-139.5
-133.6
1-bromo-2,2-dimethylpropane
C5 H11 Br
-128.9 12
-169.4
-163.9
-156.3
-150.2
3-methylthiolane 1,1-dioxide
504
(2S)-2-amino-4-methylsulfanylbutanoic acid
(2S)-2-amino-4-methylselanyl-butanoic acid
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-159.1
-159.3
∆ f H0 (kJ/mol)
505
2-bromo-3-methylbutane
C5 H11 Br
-130.8 12
-161.3
-159.0
-151.2
-145.1
3-bromopentane
C5 H11 Br
-125.5 12
-158.8
-156.0
-149.3
-142.8
2-bromopentane
C5 H11 Br
-125.5 12
-144.4
-142.7
-135.5
-128.6
2-fluoro-2-methylbutane
C5 H11 F
-351.4 12
-377.0
-385.8
-381.9
-374.6
1-fluoropentane
C5 H11 F
-325.1 12
-334.2
-342.1
-338.2
-333.0
N,N-diethylformamide
C5 H11 NO
-284.0 12
-251.3
-256.8
-251.8
-248.7
N,N-dimethylpropanamide
C5 H11 NO
-253.9
-258.3
-253.2
-250.2
N-tert-butylformamide
C5 H11 NO
-276.3
-283.2
-277.8
-275.8
-62.0
-61.0
-61.7
-60.9
-284.0 12
phosphinane
C5 H11 P
pentane-1,5-diol
C5 H12 O2
-449.6±1.0 11
-445.1
-451.8
-446.1
-441.9
pentan-1-ol
C5 H12 O
-296.8±2.9 11
-292.9
-304.5
-296.7
-293.7
2-methylbutan-1-ol
C5 H12 O
-301.9±0.4 11
-302.1
-309.1
-306.1
-302.7
2-methylbutan-2-ol
C5 H12 O
-329.8±0.9 11
-331.0
-338.3
-336.0
-331.1
pentan-3-ol
C5 H12 O
-315.8±1.2 11
-314.7
-321.0
-318.6
-314.7
2-(2-methoxyethoxy)ethanol
C5 H12 O3
-530.0 12
-538.0
-541.4
-530.2
-525.5
2-methylbutane
C5 H12
-153.7±0.1 11
-144.3
-152.5
-152.3
-149.0
pentane
C5 H12
-146.8±0.1 11
-142.0
-149.4
-149.6
-146.4
C5 H12 N2 O
-205.6 12
-216.4
-222.2
-213.9
-210.6
C5 H12 O
-272.1±0.1 11
-275.3
-280.7
-277.2
-272.9
1,1,3,3-tetramethylurea
1-ethoxypropane
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
-133.7
-133.8
∆ f H0 (kJ/mol)
C5 H12
-168.0±0.1 11
-163.9
-171.7
-171.6
-168.5
1-methoxybutane
C5 H12 O
-258.1 11
-261.5
-267.8
-263.1
-259.7
1,1,1-trimethoxyethane
C5 H12 O3
-591.1
-597.1
-584.1
-576.7
2-methoxy-2-methylpropane
C5 H12 O
-283.3±0.4 11
-288.3
-295.5
-291.1
-286.5
3-methylbutane-1-thiol
C5 H12 S
-114.8±0.2 11
-115.2
-117.2
-116.9
-115.6
3-methylbutan-1-ol
C5 H12 O
-301.4±1.4 11
-300.6
-307.8
-304.6
-301.5
1-ethoxy-2-methoxyethane
C5 H12 O2
-390.2
-394.5
-386.2
-381.6
(2R)-pentan-2-ol
C5 H12 O
-312.1 12
-312.2
-319.0
-316.6
-312.4
(2S)-pentan-2-ol
C5 H12 O
-312.1 12
-310.8
-317.8
-315.2
-311.0
ethoxymethoxyethane
C5 H12 O2
-414.8±0.1 11
-429.8
-435.7
-426.8
-421.9
2,2-dimethylpropan-1-ol
C5 H12 O
-310.6±12.0 12
-318.5
-325.1
-322.4
-318.7
2-propoxyethanol
C5 H12 O2
-421.0 12
-423.6
-428.2
-421.7
-417.3
1-methylsulfanylbutane
C5 H12 S
-102.1±0.3 11
-103.5
-105.4
-105.1
-104.6
2-methoxybutane
C5 H12 O
-272.7±2.3 12
-282.8
-278.4
-274.3
3-methylbutan-2-ol
C5 H12 O
-313.8±0.6 11
-318.7
-325.8
-322.9
-318.9
2,2-dimethylpropane-1,3-diol
C5 H12 O2
-475.6 9
-471.1
-477.1
-471.5
-466.5
pentane-2,4-diol
C5 H12 O2
-474.1±7.1 12
-481.4
-487.9
-483.0
-477.7
pentane-2-thiol
C5 H12 S
-115.1±3.0 12
-122.5
-122.7
N-ethylpropan-1-amine
C5 H13 N
-92.5 12
-126.8
-124.5
neopentane
506
-118.7
-123.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
684.1
682.6
∆ f H0 (kJ/mol)
1-[ethoxy(methyl)phosphoryl]oxyethane
C5 H13 O3 P
-932.3
-914.6
-920.2
-919.0
1,1,3,3-tetramethylguanidine
C5 H13 N3
94.2
32.9
98.8
96.8
N-ethyl-N-methylethanamine
C5 H13 N
-74.5±2.9 12
-78.4
-74.9
-73.3
C5 H13 NO2
-380.0±0.1 12
-376.6
-367.2
-365.5
C5 H13 N
-112.8±0.2 12
-106.3
-113.9
-111.8
-110.6
C5 H14 N+
500.3
488.7
496.1
499.6
C5 H14 NO+
361.1
350.5
361.0
364.1
N,N-dimethyl-1-propanaminium
C5 H14 N+
500.2
488.7
495.4
498.6
pentane-1,5-diamine
C5 H14 N2
-70.5
-78.4
-74.0
-74.7
-427.4
-414.1
-418.6
-417.2
-975.4
-953.5
2-[2-hydroxyethyl(methyl)amino]ethanol
pentan-1-amine
ethyl(trimethyl)azanium
2-hydroxyethyl(trimethyl)azanium
507
N-[dimethylamino(methyl)phosphoryl]-N-
-81.9±2.7 12
C5 H15 N2 OP
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene
C6 F6
-956.1±0.8 11
-989.2
-984.7
1,2,3,4,5,6-hexachlorobenzene
C6 Cl6
-35.0±0.9 11
-88.1
-52.3
1-chloro-2,3,4,5,6-pentafluorobenzene
C6 F5 Cl
-809.3 11
-844.3
-836.1
-828.2
-807.5
1,2,3,4,5-pentafluorobenzene
C6 HF5
-806.8±0.4 11
-831.8
-827.0
-821.6
-803.2
1,2,3,4-tetrafluorobenzene
C6 H2 F4
-633.5 12
-658.8
-651.4
-650.4
-635.7
1,2,3,5-tetrafluorobenzene
C6 H2 F4
-655.2 12
-671.4
-667.2
-664.7
-650.4
1,2,4,5-tetrafluorobenzene
C6 H2 F4
-648.1 12
-671.4
-663.7
-663.0
-647.8
C6 H2
670.0 12
699.3
708.5
688.7
684.5
1,3,5-hexatriyne
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
508
1,2,4-trichlorobenzene
C6 H3 Cl3
-6.7±5.9 11
-20.0
0.3
-5.0
-2.6
1,2,4-trifluorobenzene
C6 H3 F3
-481.6 12
-493.6
-486.8
-489.0
-477.9
1,3,5-trifluorobenzene
C6 H3 F3
-503.3 12
-509.3
-504.4
-506.1
-495.6
1,2,3-trichlorobenzene
C6 H3 Cl3
4.3±3.5 11
-14.2
6.6
0.5
2.9
1,3,5-trichlorobenzene
C6 H3 Cl3
-9.1±3.8 11
-24.5
-6.0
-10.3
-8.2
1,2-dibromobenzene
C6 H4 Br2
128.9±2.4 12
96.6
122.2
120.2
125.3
1,2-dichlorobenzene
C6 H4 Cl2
30.0±0.3 11
15.2
32.4
24.2
25.6
1,2-difluorobenzene
C6 H4 F2
-294.1±0.5 11
-299.6
-291.1
-297.2
-290.1
1,3-dichlorobenzene
C6 H4 Cl2
25.6±0.1 11
10.2
25.7
18.3
19.5
1,3-difluorobenzene
C6 H4 F2
-309.5±0.5 11
-313.5
-307.2
-312.7
-305.9
1,3-dibromobenzene
C6 H4 Br2
125.5 12
89.1
113.9
114.3
119.2
1-chloro-2-nitrobenzene
C6 H4 ClNO2
37.2 12
44.6
51.2
56.3
55.5
1-chloro-3-nitrobenzene
C6 H4 ClNO2
37.2 12
18.2
31.2
30.5
29.0
1-chloro-4-nitrobenzene
C6 H4 ClNO2
37.2 12
16.3
29.4
28.4
27.1
1-fluoro-4-nitrobenzene
C6 H4 FNO2
-146.6
-137.7
-138.2
-136.4
pyridine-2-carbonitrile
C6 H4 N2
285.1
293.5
281.3
279.0
279.0
277.5
cyclohexa-3,5-diene-1,2-dione
C6 H4 O2
-82.5
-82.6
-86.4
-85.7
-91.2
-92.9
pyridine-3-carbonitrile
C6 H4 N2
282.0
289.1
277.2
274.8
275.5
273.9
pyridine-4-carbonitrile
C6 H4 N2
284.0
292.2
280.1
277.7
-20.1
-321.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
1,4-dichlorobenzene
C6 H4 Cl2
22.4±0.2 11
10.1
26.4
18.8
20.2
1,4-difluorobenzene
C6 H4 F2
-306.9±0.4 11
-312.2
-303.3
-310.0
-302.5
C6 H4 ClO2 P
-409.4
-377.8
-392.9
-391.9
C6 H4
711.6
717.1
708.4
702.9
701.3
700.7
-116.0
-115.1
-119.7
-117.5
-123.9
-125.7
15.8
21.9
16.0
15.9
-131.0
-119.0
-127.4
-124.9
2-chloro-1,3,2-benzodioxaphosphole
bicyclo[2.2.0]hexa-1(4),2,5-triene
-122.9 11
509
cyclohexa-2,5-diene-1,4-dione
C6 H4 O2
pyridine-2-carbaldehyde
C6 H5 NO
3-chlorophenol
C6 H5 ClO
pyridine-3-carbaldehyde
C6 H5 NO
21.6
26.2
20.9
20.3
pyridine-4-carbaldehyde
C6 H5 NO
24.9
30.7
25.0
24.5
bromobenzene
C6 H5 Br
104.9±0.6 12
87.8
104.5
97.8
100.0
chlorobenzene
C6 H5 Cl
51.5±0.5 11
47.7
60.2
49.6
50.0
fluorobenzene
C6 H5 F
-116.2±0.3 11
-114.1
-106.2
-115.9
-112.8
nitrobenzene
C6 H5 NO2
67.9±0.6 11
52.7
62.2
58.6
56.1
3,5-dichloroaniline
C6 H5 Cl2 N
12.4
26.6
20.2
21.1
2,6-dichloroaniline
C6 H5 Cl2 N
3.0
19.8
12.5
13.6
4-chlorobenzenethiol
C6 H5 SCl
70.4
89.9
79.3
77.5
dichloro(phenyl)phosphane
C6 H5 Cl2 P
-100.8
-71.6
-85.5
-85.5
4-chlorophenol
C6 H5 ClO
-136.9±12.5 12
-129.4
-116.5
-125.3
-122.5
2-chloroaniline
C6 H6 ClN
57.3 12
46.8
59.3
49.4
49.1
-146.8±9.3 12
20.4
39.2
38.9
-125.6
-135.2
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
73.3
∆ f H0 (kJ/mol)
2-ethenylfuran
C6 H6 O
27.8 11
19.7
23.5
16.7
16.9
benzene-1,3-diol
C6 H6 O2
-274.8±0.1 11
-268.7
-260.1
-269.3
-265.9
benzene
C6 H6
82.8±0.2 11
88.3
97.7
84.1
83.3
73.7
benzenethiol
C6 H6 S
111.4±0.1 11
109.2
125.3
111.6
108.6
99.0
fulvene
C6 H6
225.4
228.0
216.7
214.4
207.6
phenol
C6 H6 O
-96.4±0.1 11
-91.2
-82.2
-93.6
-92.3
C6 H6 N2 O2
59.3±0.4 11
49.1
57.7
54.8
52.5
4-chloroaniline
C6 H6 ClN
57.3 12
54.7
61.7
52.1
57.4
4-fluoroaniline
C6 H6 FN
-105.8
-97.3
-106.2
-103.2
4-bromoaniline
C6 H6 BrN
92.9
108.9
102.9
104.8
hexa-1,5-diyne
C6 H6
431.0
431.0
418.9
418.3
benzeneselenol
C6 H6 Se
147.6
164.8
157.1
159.5
benzene-1,2-diol
C6 H6 O2
-270.5±2.6 11
-275.6
-264.2
-273.7
-270.1
-283.1
benzene-1,4-diol
C6 H6 O2
-265.5±3.8 11
-265.3
-254.0
-263.4
-259.9
-272.9
2-methylpyridine
C6 H7 N
100.0±1.7 11
102.0
106.8
97.7
97.2
4-methylpyridine
C6 H7 N
103.3±1.0 11
107.0
109.1
100.3
102.0
aniline
C6 H7 N
87.1±0.3 11
93.0
101.2
88.7
87.4
3-methylpyridine
C6 H7 N
106.3±0.1 11
107.1
111.5
102.7
102.6
-38.6
-32.1
-37.8
-38.4
4-nitroaniline
510
3-(hydroxymethyl)pyridine
C6 H7 NO
207.1
-104.3
413.4
93.2
412.1
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
511
phenylphosphane
C6 H7 P
120.7
136.0
124.4
123.8
phenylarsane
C6 H7 As
-95.7
-81.6
-96.7
-96.0
1H-phosphepine
C6 H7 P
252.2
262.9
252.0
249.5
1H-arsepine
C6 H7 As
41.5
54.3
38.3
37.2
1-methylpyridinium
C6 H8 N+
714.8
717.8
711.5
711.9
702.3
701.4
3-methylcyclopent-2-en-1-one
C6 H8 O
-133.7
-135.9
-139.2
-137.1
-147.6
-148.8
dimethyl (Z)-but-2-enedioate
C6 H8 O4
-648.1
-656.2
-645.0
-636.0
phenylsilane
C6 H8 Si
120.5
135.1
122.1
121.5
phenylhydrazine
C6 H8 N2
203.3±0.3 11
217.8
226.0
216.3
212.7
cyclohexa-1,4-diene
C6 H8
106.1±2.5 12
118.2
119.8
109.4
109.0
97.6
cyclohexa-1,3-diene
C6 H8
106.2±0.1 12
117.8
117.3
108.5
108.2
98.1
(3E)-hexa-1,3,5-triene
C6 H8
172.0 12
177.2
175.7
166.3
165.9
159.1
hexa-1,3,5-triene
C6 H8
173.0 12
177.2
175.7
166.3
165.9
159.1
1-methylcyclopenta-1,3-diene
C6 H8
100.0 12
108.4
109.2
100.4
98.9
(3Z)-1,3,5-hexatriene
C6 H8
178.0 12
183.9
182.7
173.0
172.6
165.7
2,3-dimethylthiophene
C6 H8 S
51.4±2.8 12
47.5
56.4
46.6
43.3
36.6
benzene-1,4-diamine
C6 H8 N2
91.2 12
111.3
106.5
94.7
109.7
98.1
1-fluorocyclohexene
C6 H9 F
-208.4
-211.3
-214.0
-208.5
-620.8 12
242.4
158.6
97.4
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
86.0
85.4
∆ f H0 (kJ/mol)
2-(2-methyl-5-nitro-1H-imidazol-1-
C6 H9 N3 O3
-112.9
yl)ethanol
4-methyl-5-thiazoleethanol
1,1-difluorocyclohexane
C6 H9 NOS
C6 H10 F2
-96.3
-98.3
-578.9
-586.8
-582.3
-571.9
hex-1-yne
C6 H10
123.7 12
133.1
128.8
122.5
123.8
3,3-dimethylbut-1-yne
C6 H10
103.0 12
115.3
110.0
104.1
105.7
-219.7
-226.4
-226.1
-221.9
512
(3R)-3-methylcyclopentan-1-one
C6 H10 O
cyclohexanone
C6 H10 O
-226.0±0.2 11
-226.0
-232.9
-232.0
-228.6
C6 H10
-4.9±0.2 11
4.5
1.9
-4.5
-3.0
C6 H10 O4
-743.0±3.8 11
-767.9
-775.5
-763.7
-754.0
263.5
265.1
272.7
269.8
-174.3
-179.8
-180.1
-177.6
74.7
74.8
-596.3
-605.5
-595.9
-588.4
110.2
106.2
103.1
104.0
-815.1
-825.6
-811.9
-801.9
126.6
104.7
103.3
124.0
105.5
82.8
77.1
95.0
cyclohexene
diethyl oxalate
(2S)-2-amino-3-(3H-imidazol-1-ium-4-
C6 H10 N3 O2 +
yl)propanoic acid
4-methylpent-3-en-2-one
C6 H10 O
1-propylimidazole
C6 H10 N2
ethyl 3-oxobutanoate
C6 H10 O3
piperidine-1-carbonitrile
C6 H10 N2
2-acetyloxyethyl acetate
C6 H10 O4
5-ethyl-1-methyl-pyrazole
C6 H10 N2
hexa-1,5-diene
C6 H10
-195.6 12
-581.5 9
-807.0 12
84.1±0.1 11
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
513
4-methylpenta-1,3-diene
C6 H10
65.7 12
55.9
52.6
46.0
46.3
37.3
(3E)-2-methylpenta-1,3-diene
C6 H10
43.2 9
53.0
49.6
42.8
43.6
34.4
1-methylcyclopentene
C6 H10
-3.8±0.1 11
5.2
3.1
-3.1
-2.1
3-methylcyclopentene
C6 H10
6.6±1.4 11
15.0
11.8
6.3
7.4
4-methylcyclopentene
C6 H10
13.1±1.8 11
15.4
12.1
6.8
7.6
1,2-hexadiene
C6 H10
121.7±1.0 12
127.9
123.6
116.8
119.4
(3Z)-1,3-hexadiene
C6 H10
75.5 12
69.5
62.9
(3E)-1,3-hexadiene
C6 H10
56.1 9
67.6
63.6
57.2
58.1
(4Z)-hexa-1,4-diene
C6 H10
75.5 12
90.8
87.1
80.4
81.3
(4E)-hexa-1,4-diene
C6 H10
73.9±1.9 12
85.0
81.0
74.7
75.2
2,3-hexadiene
C6 H10
112.8 12
121.7
118.1
111.2
113.4
(2E,4E)-hexa-2,4-diene
C6 H10
43.3 12
55.6
52.6
45.7
46.3
36.5
(2Z,4E)-hexa-2,4-diene
C6 H10
47.4 12
66.4
53.0
45.8
57.0
47.5
47.1
(2Z,4Z)-hexa-2,4-diene
C6 H10
47.4 12
67.0
58.9
51.6
57.6
3-methylpenta-1,2-diene
C6 H10
111.2 12
117.3
113.3
106.7
108.6
4-methyl-1,2-pentadiene
C6 H10
65.2 12
120.3
115.8
109.2
111.3
103.7
103.3
(3Z)-3-methylpenta-1,3-diene
C6 H10
70.1±6.2 12
70.8
67.8
61.2
61.9
(3Z)-2-methylpenta-1,3-diene
C6 H10
65.7 12
72.0
68.8
62.0
62.9
(3E)-3-methylpenta-1,3-diene
C6 H10
65.7 12
70.8
67.8
61.2
61.9
-4.3
48.9
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
W1U
∆ f H0 (kJ/mol)
514
2-methylpenta-1,4-diene
C6 H10
73.9 12
81.3
76.5
70.7
71.0
3-methylpenta-1,4-diene
C6 H10
79.0±0.8 12
88.9
83.7
77.8
78.7
2-methyl-2,3-pentadiene
C6 H10
103.0 12
108.4
105.1
98.3
99.9
3-methylidenepent-1-ene
C6 H10
73.9 12
71.5
65.5
66.4
2,3-dimethylbuta-1,3-diene
C6 H10
45.1 12
63.5
59.0
53.1
53.4
hex-2-yne
C6 H10
105.1 12
112.5
109.8
102.4
104.6
94.6
93.9
hex-3-yne
C6 H10
103.0 12
119.2
112.3
104.9
107.3
97.6
96.9
3-methyl-1-pentyne
C6 H10
116.9 12
129.2
124.1
118.3
119.9
111.6
4-methyl-1-pentyne
C6 H10
113.5 12
123.7
119.0
113.0
114.3
4-methylpent-2-yne
C6 H10
97.5 12
109.0
105.9
98.8
101.0
(2R)-2-hydroxypropyl acrylate
C6 H10 O3
-529.8 9
-496.0
-501.3
-495.6
-489.1
(E)-2-methylpent-2-enal
C6 H10 O
-200.6 9
-146.0
-151.5
-151.7
-149.6
propyl prop-2-enoate
C6 H10 O2
-364.0 12
-327.1
-333.6
-330.5
-324.9
1,2,3-trimethylimidazol-1-ium
C6 H11 N2 +
607.8
608.1
608.4
606.9
1-ethyl-3-methylimidazolium
C6 H11 N2 +
633.3
627.6
629.5
631.8
C6 H11 N
-16.4 12
-7.6
-14.5
-17.2
-16.4
azepan-2-one
C6 H11 NO
-242.9±3.3 11
-241.4
-247.5
-245.0
-242.1
chlorocyclohexane
C6 H11 Cl
-163.7 11
-167.6
-171.4
-170.4
-166.3
fluorocyclohexane
C6 H11 F
-330.0
-336.3
-335.3
-329.3
4-methylpentanenitrile
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
ethyl 2-chlorobutanoate
C6 H11 ClO2
-519.9
-525.6
-516.4
-507.8
ethyl 3-chlorobutanoate
C6 H11 ClO2
-534.7
-540.6
-531.4
-522.7
ethyl 4-chlorobutanoate
C6 H11 ClO2
-513.8 11
-523.2
-526.9
-518.3
-511.4
C6 H11 N
-9.2 12
-1.6
-8.0
-11.1
-10.4
-140.2
-146.4
-140.1
-139.1
hexanenitrile
nitrocyclohexane
C6 H11 NO2
515
N-prop-2-enylprop-2-en-1-amine
C6 H11 N
133.5 9
149.2
144.5
141.7
140.2
hexan-2-one
C6 H12 O
-279.2±0.5 11
-278.2
-286.5
-283.6
-280.2
1-ethenoxybutane
C6 H12 O
-182.9±0.2 11
-180.6
-187.0
-186.6
-182.1
C6 H12
-123.4±0.1 11
-115.2
-121.2
-124.2
-121.1
4-hydroxy-4-methylpentan-2-one
C6 H12 O2
-463.1 9
-464.9
-473.9
-467.9
-462.9
ethyl butanoate
C6 H12 O2
-485.5 12
-491.7
-499.2
-493.7
-486.8
hexanoic acid
C6 H12 O2
-510.9±1.7 11
-517.5
-525.1
-520.2
-515.5
2-methylpropyl acetate
C6 H12 O2
-494.7 12
-470.4
-479.4
-472.8
-466.7
tert-butyl acetate
C6 H12 O2
-520.8±3.8 11
-518.7
-529.1
-523.1
-514.3
2,4,6-trimethyl-1,3,5-trioxane
C6 H12 O3
-636.3±7.8 11
-600.1
-604.4
-595.0
-586.2
pentyl formate
C6 H12 O2
-448.2 12
-459.3
-467.9
-461.0
-456.2
[(2S)-butan-2-yl] acetate
C6 H12 O2
-503.8 12
-506.1
-514.9
-508.8
-501.6
cyclohexanol
C6 H12 O
-286.4±0.3 11
-289.4
-294.7
-295.2
-291.1
4-(dimethylamino)butyronitrile
C6 H12 N2
73.9
67.5
68.5
67.4
cyclohexane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
hex-1-ene
3-methyloxane
1,3-dimethyl-1,3-diazinan-2-one
C6 H12
-42.4±1.0 11
-28.6
-44.1
-47.4
-36.7
C6 H12 O
-254.5
-260.0
-258.2
-254.2
C6 H12 N2 O
-217.9
-220.5
-216.2
-213.1
516
3,3-dimethylbutan-2-one
C6 H12 O
-288.8±3.5 11
-291.2
-300.8
-297.5
-293.5
butyl acetate
C6 H12 O2
-485.4±0.2 11
-491.1
-500.1
-494.2
-486.8
methyl pentanoate
C6 H12 O2
-471.1 11
-479.5
-487.5
-481.2
-475.3
(2S,5R)-2,5-dimethyltetrahydrofuran
C6 H12 O
-259.0 12
-266.1
4-methylpentan-2-one
C6 H12 O
-286.4 12
cyclohexanethiol
C6 H12 S
-96.2 11
2-ethoxyethyl acetate
C6 H12 O3
(E)-hex-2-ene
-265.1
-292.3
-288.5
-284.5
-97.1
-98.3
-100.8
-99.1
-611.0 12
-588.9
-595.6
-585.6
-578.5
C6 H12
-53.7±0.3 11
-44.6
-50.9
-54.4
-52.3
methylcyclopentane
C6 H12
-106.1±0.1 11
-98.4
-104.3
-107.0
-104.3
1-ethyl-1-methylcyclopropane
C6 H12
-20.0 12
-23.8
-30.3
-32.2
-31.7
(1S,2R)-1-ethyl-2-methylcyclopropane
C6 H12
-19.5 12
-14.2
-20.7
-22.6
-21.7
(1R,2S)-1-ethyl-2-methylcyclopropane
C6 H12
-23.5 12
-19.6
-26.1
-28.0
-27.3
1,1,2-trimethylcyclopropane
C6 H12
-63.7 12
-28.1
-33.9
-36.2
-35.5
1-cyclopropylpropane
C6 H12
-17.4 12
-8.7
-15.5
-17.2
-16.7
isopropylcyclopropane
C6 H12
-19.2 12
-20.1
-27.0
-28.6
-28.3
(1R,2S)-1,2-dimethylcyclobutane
C6 H12
-15.5 12
-25.2
-33.1
-34.5
-32.5
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
517
(1R,2R)-1,2-dimethylcyclobutane
C6 H12
-15.5 12
-31.8
-39.6
-40.6
-39.3
cis-1,3-dimethylcyclobutane
C6 H12
-36.2 12
-30.8
-38.3
-39.6
-38.1
trans-13-dimethylcyclobutane
C6 H12
-36.2 12
-27.2
-35.2
-36.5
-34.6
ethylcyclobutane
C6 H12
-27.5 11
-16.1
-24.4
-25.5
-23.5
(Z)-hex-2-ene
C6 H12
-50.4±1.9 11
-39.6
-46.1
-49.7
-47.0
(Z)-hex-3-ene
C6 H12
-47.5±0.2 11
-22.5
-28.6
-32.5
-29.5
(E)-hex-3-ene
C6 H12
-54.4±1.8 11
-42.0
-47.9
-51.8
-49.5
2-methylpent-1-en
C6 H12
-59.3±0.1 11
-49.1
-56.7
-59.5
-57.3
3-methylpent-1-ene
C6 H12
-49.3±0.3 11
-36.7
-43.8
-46.9
-44.5
4-methylpent-1-ene
C6 H12
-51.3±0.2 11
-43.0
-50.6
-53.3
-51.3
(Z)-4-methylpent-2-ene
C6 H12
-56.8±1.1 11
-46.3
-52.8
-56.1
-54.2
(E)-4-methylpent-2-ene
C6 H12
-59.8±2.2 11
-51.8
-58.7
-61.9
-60.0
2-methylpent-2-en
C6 H12
-66.7±0.3 11
-53.4
-59.2
-62.7
-61.0
(Z)-3-methylpent-2-ene
C6 H12
-62.5±0.4 11
-51.8
-58.0
-61.4
-59.2
(E)-3-methylpent-2-ene
C6 H12
-62.9±0.4 11
-51.6
-57.4
-60.8
-59.1
2,3-dimethylbut-1-ene
C6 H12
-62.9±1.7 11
-52.3
-59.1
-62.2
-60.2
2,3-dimethylbut-2-ene
C6 H12
-68.9±1.0 11
-56.4
-61.0
-65.0
-63.3
3,3-dimethylbut-1-ene
C6 H12
-60.3±0.1 11
-52.5
-59.9
-63.0
-60.7
2-ethylbut-1-ene
C6 H12
-56.0±0.1 11
-40.9
-48.6
-51.4
-49.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-
C6 H12 O6
-1124.2
-1109.5
C6 H12 O6
-1090.2
-1075.6
C6 H12 O6
-1099.8
-1085.1
C6 H12 O5
-976.9
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2Hpyran-2,3,4,5-tetraol
518
propyl propanoate
C6 H12 O2
-483.1 12
cyclohexanamine
C6 H13 N
-104.6±0.5 11
-464.4
-457.8
-451.3
-97.1
-103.2
-104.3
-102.9
-491.8
-500.8
-493.4
-489.3
-497.9
-507.1
-500.3
-495.7
-289.7
-296.3
-292.3
-287.6
(2S,3S)-2-amino-3-methyl-pentanoic acid
C6 H13 NO2
(2S)-2-amino-4-methylpentanoic acid
C6 H13 NO2
N,N-diethylacetamide
C6 H13 NO
1-bromohexane
C6 H13 Br
-145.8±4.3 11
-168.7
-163.6
-154.9
-149.3
3-fluorohexane
C6 H13 F
-368.6 12
-376.8
-385.9
-382.5
-375.7
1-fluorohexane
C6 H13 F
-345.7 12
-354.3
-363.3
-359.8
-354.3
1-methylpiperidine
C6 H13 N
-56.2
-61.7
-61.0
-60.0
N-butylacetamide
C6 H13 NO
-305.9
-314.0
-310.1
-305.1
1-diethoxyphosphorylethanone
C6 H13 O4 P
-998.5
-994.2
-486.8 11
-305.9 11
-1010.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
1-diethoxyphosphorylethene
C6 H13 O3 P
4-ethylmorpholine
C6 H13 NO
1,1-dimethylpyrrolidin-1-ium
C6 H14 N+
(4S)-2-methylpentane-2,4-diol
C6 H14 O2
3-methylpentan-1-ol
C6 H14 O
(2S)-2-amino-5-
-805.5
-786.5
-796.0
-794.4
-180.8
-185.8
-180.6
-178.4
530.6
520.7
525.2
528.6
-534.8 12
-509.3
-517.3
-512.6
-506.7
-325.7±6.2 12
-318.0
-326.5
-323.6
-320.1
-382.5
-389.9
-379.5
-379.8
-183.5 9
C6 H14 N4 O2
(diaminomethylideneamino)pentanoic
acid
519
1-ethoxybutane
C6 H14 O
-292.4 12
-294.9
-301.5
-298.3
-293.7
2-(2-ethoxyethoxy)ethanol
C6 H14 O3
-565.0 12
-571.6
-575.4
-565.6
-559.6
1-methoxy-2-(2-methoxyethoxy)ethane
C6 H14 O3
-511.0 12
-523.6
-527.9
-515.3
-509.8
2-propan-2-yloxypropane
C6 H14 O
-319.3±0.1 11
-323.0
-330.6
-327.6
-321.9
2-butoxyethanol
C6 H14 O2
-441.0 12
-442.8
-449.0
-442.8
-437.6
C6 H14
-166.9 11
-162.0
-170.7
-171.2
-167.7
C6 H14 N2 O2
-461.0 12
-450.8
-459.4
-450.1
-448.1
1-propoxypropane
C6 H14 O
-293.0±0.1 11
-294.2
-300.8
-297.7
-292.8
hexan-1-ol
C6 H14 O
-316.3±0.5 11
-315.4
-323.2
-320.9
-317.5
2-ethoxy-2-methylpropane
C6 H14 O
-314.8±1.5 11
-321.6
-331.9
-328.7
-320.7
2-methoxy-2-methyl-butane
C6 H14 O
-308.7±4.7 12
-307.4
-316.0
-312.0
-306.6
hexane
(2S)-2,6-diaminohexanoic acid
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
520
2-propan-2-ylsulfanylpropane
C6 H14 S
-141.9±0.8 11
-144.7
-149.6
-150.4
-146.4
2-[2-(2-hydroxyethoxy)ethoxy]ethanol
C6 H14 O4
-725.1±0.1 11
-718.6
-721.0
-708.1
-703.4
hexane-1,6-dithiol
C6 H14 S2
-96.0
-92.7
-92.9
-93.4
hexane-1-thiol
C6 H14 S
-129.4±0.4 11
-129.3
-131.9
-132.3
-130.8
hexane-2-thiol
C6 H14 S
-137.9 12
-138.9
-142.7
-142.8
-140.6
(2S)-hexane-2-thiol
C6 H14 S
-140.6
-144.2
-144.6
-142.1
(2R)-hexane-2-thiol
C6 H14 S
-140.6
-144.2
-144.6
-142.1
3-methylpentane
C6 H14
-172.0±0.1 11
-157.1
-166.9
-166.8
-163.2
2-methylpentane
C6 H14
-174.6 11
-167.9
-177.1
-177.2
-173.8
2,2-dimethylbutane
C6 H14
-184.9±1.0 11
-179.0
-188.3
-188.5
-185.1
2,3-dimethylbutane
C6 H14
-176.9±1.1 11
-170.1
-179.9
-179.8
-176.3
2-ethylbutan-1-ol
C6 H14 O
-320.0±1.2 12
-326.4
-323.8
hexan-3-ol
C6 H14 O
-331.6±0.2 12
-334.5
-342.1
-340.1
-335.7
1-methoxypentane
C6 H14 O
-278.6±0.8 12
-281.7
-289.1
-284.9
-281.2
1-methylsulfanylpentane
C6 H14 S
-122.2±0.5 11
-123.6
-126.8
-126.8
-126.0
2-methylpentane-1,3-diol
C6 H14 O2
-484.2±0.3 12
-491.8
-499.3
-494.1
-488.8
1-propylsulfanylpropane
C6 H14 S
-125.2±0.1 12
-125.5
-128.2
-129.3
-127.2
N-propan-2-ylpropan-2-amine
C6 H15 N
-142.1±2.9 11
-119.1
-129.4
-127.1
-124.4
N-propylpropan-1-amine
C6 H15 N
-116.0 11
-109.9
-118.3
-116.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
∆ f H0 (kJ/mol)
lysine+
C6 H15 N2 O2 +
95.1
99.6
111.4
114.5
2,2’,2”-nitrilotriethanol
C6 H15 NO3
-560.6±2.0 11
-555.5
-544.2
N,N-diethylethanamine
C6 H15 N
-93.7±1.8 11
-102.3
-99.5
triethyl phosphate
C6 H15 O4 P
-1244.7 12
-1172.3
-1159.0
-1166.4
-1156.3
1-[ethoxy(ethyl)phosphoryl]oxyethane
C6 H15 O3 P
-948.8
-931.9
-939.0
-935.9
-97.1
-93.5
477.2
464.5
471.4
475.3
-434.5
-419.1
-424.6
-422.3
-186.3
-170.0
-174.0
-171.8
N,N-dimethylbutan-1-amine
trimethyl(propyl)azanium
N-[bis(dimethylamino)phosphoryl]-N-
C6 H15 N
-91.6 12
C6 H16 N+
C6 H18 N3 OP
-472.2±7.4 12
521
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-N-
C6 H18 N3 PS
methylmethanamine
1,2,3,4,5-pentafluoro-6-methylbenzene
C7 H3 F5
-842.7 11
-869.6
-865.3
-861.1
-840.6
benzonitrile
C7 H5 N
217.2±2.2 11
221.8
231.8
214.7
213.1
isocyanobenzene
C7 H5 N
310.0
320.4
306.3
303.5
trichloromethylbenzene
C7 H5 Cl3
-12.3 12
-12.5
5.2
-1.8
3.1
trifluoromethylbenzene
C7 H5 F3
-590.5±13.4 12
-607.6
-604.2
-604.8
-597.4
benzoyl chloride
C7 H5 ClO
-103.9±1.2 11
-110.4
-101.3
-109.7
-106.2
benzoyl bromide
C7 H5 BrO
-69.3
-55.7
-59.5
-53.7
1,3-benzothiazole
C7 H5 NS
193.6
211.0
195.6
191.5
301.2
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
W1BD
∆ f H0 (kJ/mol)
2,4-dichloro-1-methylbenzene
C7 H6 Cl2
-13.6 12
-26.5
-12.1
-19.5
-18.2
1,2-dichloro-4-methylbenzene
C7 H6 Cl2
-0.3 12
-17.2
-2.2
-10.8
-9.0
C7 H6 O
-36.8±0.1 11
-36.1
-28.7
-39.3
-39.1
dichloromethylbenzene
C7 H6 Cl2
13.0 12
-0.3
13.5
5.5
7.6
2-hydroxybenzaldehyde
C7 H6 O2
-214.9±0.1 12
-242.6
-235.3
-244.3
-240.7
1,4-dibromo-2-methylbenzene
C7 H6 Br2
56.2
73.9
72.8
84.1
2,4-difluoro-1-methylbenzene
C7 H6 F2
-348.0
-342.5
-348.7
-340.9
1-chloro-2-methyl-benzene
C7 H7 Cl
18.2 12
11.7
22.6
12.1
12.5
1-chloro-4-methylbenzene
C7 H7 Cl
22.5±6.2 12
13.6
24.2
13.6
16.5
1-fluoro-2-methyl-benzene
C7 H7 F
-147.5 12
-149.5
-142.5
-152.6
-148.6
1-chloro-3-methylbenzene
C7 H7 Cl
18.2 12
15.1
23.3
12.5
15.7
1-fluoro-3-methylbenzene
C7 H7 F
-147.5 12
-146.5
-140.3
-150.5
-149.3
1-fluoro-4-methylbenzene
C7 H7 F
-147.4±0.1 11
-145.3
-141.1
-151.1
-144.9
chloromethylbenzene
C7 H7 Cl
18.8±0.1 11
26.8
37.6
27.3
27.5
1-bromo-4-methyl-benzene
C7 H7 Br
80.4 12
53.3
68.3
61.4
63.9
1-methyl-4-nitrobenzene
C7 H7 NO2
31.0 11
16.0
23.7
19.7
17.8
1-methyl-3-nitrobenzene
C7 H7 NO2
23.3±3.5 12
18.8
27.4
23.0
21.1
1-methyl-2-nitrobenzene
C7 H7 NO2
46.3±1.1 12
27.3
35.0
30.2
30.9
benzamide
C7 H7 NO
-100.9 11
-99.6
-92.7
-102.3
-100.5
benzaldehyde
-46.7
W1U
522
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
(4-chlorophenyl)methanethiol
C7 H7 ClS
47.6
64.0
53.8
53.1
1-(3-pyridinyl)ethanone
C7 H7 NO
-26.2
-22.5
-28.8
-27.8
C7 H8
247.9
247.9
239.0
237.2
bicyclo[2.2.1]hepta-2,5-diene
2-methylphenol
C7 H8 O
-128.6 11
-125.3
-117.5
-129.0
-127.4
3-methylphenol
C7 H8 O
-132.3 11
-123.1
-115.9
-127.8
-125.9
4-methylphenol
C7 H8 O
-125.3±0.1 11
-121.4
-113.8
-125.4
-123.8
methoxybenzene
C7 H8 O
-67.9±0.1 11
-71.0
-64.0
-74.0
-71.6
C7 H8
50.3±0.2 11
54.5
61.6
47.9
49.9
2-methoxyphenol
C7 H8 O2
-249.0 12
-235.5
-226.4
-234.6
-229.2
phenylmethanol
C7 H8 O
-97.0±5.9 11
-93.4
-85.0
-95.6
-93.3
cyclohepta-1,3,5-triene
C7 H8
180.9 12
196.2
198.4
186.8
184.7
methylsulfanylbenzene
C7 H8 S
95.7 9
93.6
109.7
96.0
90.9
phenylmethanethiol
C7 H8 S
93.3 9
88.1
100.7
87.5
85.8
C7 H8 OS
-50.5
-38.1
-48.5
-45.7
3-methylbenzenethiol
C7 H8 S
76.4
76.9
74.1
2-methylaniline
C7 H9 N
55.3±1.8 11
58.1
65.6
53.0
51.5
3-methylaniline
C7 H9 N
54.6 11
61.1
67.6
54.8
53.8
4-methylaniline
C7 H9 N
55.3 11
62.9
70.2
54.9
56.3
N-methylaniline
C7 H9 N
88.0 12
98.8
105.6
93.8
92.9
toluene
523
4-methoxybenzenethiol
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
524
2,4-dimethylpyridine
C7 H9 N
63.8±0.2 11
63.3
65.0
55.3
56.9
2,6-dimethylpyridine
C7 H9 N
58.3±0.3 11
61.8
65.3
55.3
53.2
3,4-dimethylpyridine
C7 H9 N
69.4±0.8 11
78.3
71.8
62.1
72.5
phenylmethanamine
C7 H9 N
94.4 11
93.3
100.4
89.2
87.1
3-ethylpyridine
C7 H9 N
85.7 12
88.3
91.8
82.8
82.7
cyclohepta-1,3-diene
C7 H10
106.8
105.5
95.8
96.5
1-methyl-1-phenylhydrazine
C7 H10 N2
225.3
232.7
224.0
221.0
dicyclopropylmethanone
C7 H10 O
-15.6
-19.9
-20.5
-22.3
bicyclo[2.2.1]hept-2-ene
C7 H10
90.0 12
87.8
86.5
79.0
79.2
cyclohex-3-ene-1-carbaldehyde
C7 H10 O
-111.6 9
-111.6
-114.1
2,3,5-trimethylthiophene
C7 H10 S
18.2±1.7 12
15.7
20.8
10.5
10.5
methylidenecyclohexane
C7 H12
-25.2 11
-23.7
-29.4
-35.1
-33.5
hept-1-yne
C7 H12
103.0 12
113.0
107.5
100.7
102.4
-538.8
-545.0
-536.2
-529.4
1-(5-methyl-1,3-dioxan-5-yl)ethanone
C7 H12 O3
diethyl propanedioate
C7 H12 O4
-781.0 12
-828.2
-836.7
-825.0
-814.6
1-ethylcyclopent-1-ene
C7 H12
-19.8±0.1 11
-13.0
-16.9
-23.4
-21.7
3-ethylcyclopent-1-ene
C7 H12
-8.1 12
-5.5
-10.4
-16.1
-14.6
4-ethylcyclopent-1-ene
C7 H12
-0.9 12
-3.5
-8.7
-14.1
-12.6
1,2-dimethylcyclopent-1-ene
C7 H12
-39.2 12
-30.7
-33.0
-40.1
-38.9
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
525
1,3-dimethylcyclopent-1-ene
C7 H12
-29.7 12
-23.4
-27.6
-33.8
-32.5
1,4-dimethylcyclopent-1-ene
C7 H12
-22.7 12
-23.0
-27.2
-33.2
-32.2
1,5-dimethylcyclopent-1-ene
C7 H12
-29.1 12
-23.3
-27.5
-33.8
-32.3
3,3-dimethylcyclopent-1-ene
C7 H12
-21.1 12
-18.0
-23.9
-29.2
-27.6
(3R,4R)-3,4-dimethylcyclopent-1-ene
C7 H12
-4.7 12
-9.4
-15.3
-20.6
-18.8
(3R,4S)-3,4-dimethylcyclopent-1-ene
C7 H12
-11.7 12
-12.5
-19.0
-24.1
-22.2
(3R,5S)-3,5-dimethylcyclopent-1-ene
C7 H12
-18.7 12
-13.5
-18.6
-24.2
-22.8
(3R,5R)-3,5-dimethylcyclopent-1-ene
C7 H12
-16.7 12
-11.9
-17.8
-23.2
-21.2
4,4-dimethylcyclopent-1-ene
C7 H12
-7.1 12
-18.8
-24.2
-29.4
-28.5
hept-2-yne
C7 H12
84.8 12
92.6
88.9
80.9
83.5
hept-3-yne
C7 H12
83.0 12
95.9
90.4
82.6
85.4
3-methylhex-1-yne
C7 H12
96.5 12
109.1
102.9
96.3
98.7
4-methylhex-1-yne
C7 H12
93.9 12
106.3
100.4
94.0
95.7
5-methylhex-1-yne
C7 H12
94.0 12
112.0
105.6
99.3
101.4
4-methylhex-2-yne
C7 H12
77.0 12
90.7
86.3
78.9
81.6
5-methylhex-2-yne
C7 H12
74.0 12
85.2
81.3
73.7
76.1
3-ethylpent-1-yne
C7 H12
96.8 12
108.2
102.0
95.5
97.7
3,3-dimethylpent-1-yne
C7 H12
83.3 12
95.9
89.4
82.9
85.1
3,4-dimethylpent-1-yne
C7 H12
86.1 12
99.7
93.1
86.7
88.9
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
4,4-dimethylpent-1-yne
C7 H12
81.7 12
89.4
83.2
76.8
4,4-dimethylpent-2-yne
C7 H12
63.6 12
76.3
71.8
64.4
cycloheptene
C7 H12
-9.2 12
5.0
-0.5
-6.7
-4.3
2-methylhex-3-yne
C7 H12
75.0 12
91.8
86.3
78.8
81.7
bicyclo[2.2.1]heptane
C7 H12
-54.2±0.8 11
-50.0
-53.0
-58.9
-56.6
2-methylpropyl prop-2-enoate
C7 H12 O2
-394.0 12
-364.9
-361.8
-355.9
ethenyl 2,2-dimethylpropanoate
C7 H12 O2
-389.2 9
-397.1
-405.3
-402.0
-395.0
C7 H13 N2 O+
498.0
496.6
503.3
501.1
C7 H13 N2 +
607.1
604.8
606.4
604.2
1-(2-methoxyethyl)-3-methyl-imidazol-3-
78.4
526
ium
1-propyl-3-methylimidazolium
2,4-dimethylpentan-3-one
C7 H14 O
-311.4±0.1 11
-285.3
-298.0
-294.2
-289.7
heptan-2-one
C7 H14 O
-300.7±0.3 12
-298.3
-307.8
-305.3
-301.6
heptan-3-one
C7 H14 O
-299.7±2.3 11
-290.5
-301.9
-298.6
-294.5
(1R,3S)-3-methylcyclohexan-1-ol
C7 H14 O
-350.9 11
-307.7
-314.5
-315.2
-310.6
(1S,3R)-3-methylcyclohexan-1-ol
C7 H14 O
-329.1 11
-318.3
-325.2
-325.7
-321.8
pentyl acetate
C7 H14 O2
-505.5 12
-511.4
-521.5
-516.0
-508.3
hept-1-ene
C7 H14
-62.7±0.3 11
-48.6
-65.4
-60.2
-58.0
cycloheptane
C7 H14
-118.4±0.5 11
-97.2
-104.8
-108.2
-104.2
C7 H14 O2
-492.2 11
-499.6
-508.8
-502.9
-496.7
methyl hexanoate
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
heptan-4-one
C7 H14 O
di(propan-2-yl)cyanamide
C7 H14 N2
-300.2±1.6 11
-290.9
-302.4
-299.0
-301.1
20.4
12.7
10.9
12.8
C7 H14
-154.7±0.1 11
-146.0
-153.7
-156.8
-153.5
heptanoic acid
C7 H14 O2
-536.8±1.0 11
-517.2
-526.8
-521.8
-517.1
3-methyl-1-butyl acetate
C7 H14 O2
-511.5±0.5 12
-515.7
-525.5
-519.4
-512.8
ethylcyclopentane
C7 H14
-126.9 11
-114.6
-122.6
-125.5
-121.9
1,1-dimethylcyclopentane
C7 H14
-138.2±0.1 11
-131.5
-139.4
-142.4
-139.1
(1R,2S)-1,2-dimethylcyclopentane
C7 H14
-129.5 11
-122.9
-131.0
-134.0
-130.4
(1R,2R)-1,2-dimethylcyclopentane
C7 H14
-136.6±0.1 11
-129.0
-136.7
-139.4
-136.6
(1R,3S)-1,3-dimethylcyclopentane
C7 H14
-135.9±0.1 11
-127.5
-135.2
-137.9
-135.0
(1R,3R)-1,3-dimethylcyclopentane
C7 H14
-133.6±0.1 11
-126.3
-132.0
-134.9
-133.9
(2Z)-hept-2-ene
C7 H14
-69.3±0.2 12
-56.6
-63.9
-68.0
-65.2
(2E)-hept-2-ene
C7 H14
-75.5±2.8 12
-61.8
-69.4
-73.3
-70.7
(3Z)-hept-3-ene
C7 H14
-69.0±0.4 12
-55.0
-64.0
-67.5
-63.9
(3E)-hept-3-ene
C7 H14
-75.3±2.8 12
-60.9
-69.0
-72.6
-69.9
2-methylhex-1-ene
C7 H14
-77.6±0.5 12
-63.5
-72.4
-75.7
-73.1
3-methylhex-1-ene
C7 H14
-68.1±2.0 12
-49.6
-59.0
-62.0
-59.3
4-methylhex-1-ene
C7 H14
-67.5±1.1 12
-60.3
-69.1
-72.2
-69.8
5-methylhex-1-ene
C7 H14
-69.1±3.1 11
-51.5
-60.6
-63.7
-61.1
methylcyclohexane
W1BD
W1U
527
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
528
2-methylhex-2-ene
C7 H14
-85.8 12
-71.6
-79.8
-83.4
-80.6
(2Z)-3-methylhex-2-ene
C7 H14
-84.3 12
-73.0
-80.9
-84.5
-81.9
(2E)-3-methylhex-2-ene
C7 H14
-84.5 12
-73.0
-80.8
-84.4
-81.8
(2Z)-4-methylhex-2-ene
C7 H14
-75.7 12
-64.3
-72.3
-75.9
-73.5
(2E)-4-methylhex-2-ene
C7 H14
-80.5 12
-69.7
-78.1
-81.5
-79.1
(2Z)-5-methylhex-2-ene
C7 H14
-77.8 12
-68.7
-77.0
-80.5
-77.7
(2E)-5-methylhex-2-ene
C7 H14
-82.3 12
-73.5
-81.7
-85.0
-82.8
(3Z)-2-methylhex-3-ene
C7 H14
-77.2 12
-65.2
-73.3
-76.9
-74.3
(3E)-2-methylhex-3-ene
C7 H14
-82.4 12
-68.8
-76.7
-80.4
-77.9
(3Z)-3-methylhex-3-ene
C7 H14
-80.5±1.5 11
-70.6
-78.8
-82.4
-79.5
(3E)-3-methylhex-3-ene
C7 H14
-79.9±4.4 11
-70.7
-78.3
-81.9
-79.6
2-ethylpent-1-ene
C7 H14
-75.6±1.4 12
-62.2
-71.6
-74.7
-71.8
3-ethylpent-1-ene
C7 H14
-65.9±2.6 12
-59.4
-68.5
-71.5
-68.9
2,3-dimethylpent-1-ene
C7 H14
-82.3 12
-75.3
-84.6
-87.5
-85.3
2,4-dimethylpent-1-ene
C7 H14
-82.3±2.1 11
-72.4
-81.7
-84.5
-82.5
3,3-dimethylpent-1-ene
C7 H14
-73.2 12
-71.2
-80.1
-83.4
-80.8
3,4-dimethylpent-1-ene
C7 H14
-74.8 12
-64.9
-74.4
-77.3
-74.9
3-ethylpent-2-ene
C7 H14
-83.2 12
-63.9
-71.9
-75.4
-73.0
4,4-dimethylpent-1-ene
C7 H14
-81.0±0.8 11
-74.4
-83.6
-86.5
-84.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
529
2,3-dimethylpent-2-ene
C7 H14
-87.7 12
-76.1
-82.7
-86.7
-84.5
2,4-dimethylpent-2-ene
C7 H14
-89.5±1.1 11
-67.0
-75.2
-78.3
-76.4
(2Z)-3,4-dimethylpent-2-ene
C7 H14
-85.6 12
-74.8
-82.9
-86.6
-84.2
(2Z)-4,4-dimethylpent-2-ene
C7 H14
-73.3±1.1 11
-65.2
-73.7
-76.9
-74.6
(2E)-4,4-dimethylpent-2-ene
C7 H14
-89.5±1.0 11
-82.6
-93.6
-97.1
-92.2
2-methyl-3-methylidenepentane
C7 H14
-80.3±1.1 11
-63.7
-73.3
-76.2
-73.7
2,3,3-trimethylbut-1-ene
C7 H14
-86.0±0.8 11
-80.0
-88.5
-91.8
-89.6
(2E)-3,4-dimethylpent-2-ene
C7 H14
-82.1±5.0 12
-74.8
-82.9
-86.6
-84.2
1-bromoheptane
C7 H15 Br
-167.7±0.4 11
-189.1
-184.9
-176.6
-170.8
1-fluoroheptane
C7 H15 F
-366.3 12
-374.4
-384.6
-381.5
-375.6
N-methylcyclohexylamine
C7 H15 N
-103.0 12
-87.5
-95.6
-95.5
-94.2
(2R)-heptan-2-ol
C7 H16 O
-352.7±2.5 12
-355.1
-364.2
-362.5
-358.0
(3R)-heptan-3-ol
C7 H16 O
-348.9±5.1 12
-354.8
-363.7
-362.0
-357.4
C7 H16
-187.7±0.1 11
-182.1
-191.9
-192.8
-189.1
heptan-1-ol
C7 H16 O
-336.6±0.2 11
-335.5
-344.5
-342.5
-338.8
3-ethylpentan-3-ol
C7 H16 O
-348.8 12
-362.9
-373.4
-371.8
-364.9
2,4-dimethylpentan-3-ol
C7 H16 O
-355.9 12
-363.4
-373.8
-371.6
-366.3
heptane-1-thiol
C7 H16 S
-149.6±0.2 11
-149.3
-153.2
-153.9
-152.2
154.7
141.8
heptane
2-acetyloxyethyl(trimethyl)azanium
C7 H16 NO2 +
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
530
3-methylhexane
C7 H16
-191.3 11
-185.2
-195.8
-196.1
-192.4
3,3-dimethylpentane
C7 H16
-201.7±2.4 11
-193.0
-204.0
-204.4
-200.5
2-methylhexane
C7 H16
-194.6±0.1 11
-188.1
-198.6
-199.0
-195.3
2,2-dimethylpentane
C7 H16
-205.8±0.1 11
-198.9
-209.6
-210.0
-206.4
2,2,3-trimethylbutane
C7 H16
-204.5±0.2 11
-198.1
-209.2
-209.4
-205.8
2,3-dimethylpentane
C7 H16
-195.6±2.7 11
-180.0
-191.4
-191.6
-187.5
2,4-dimethylpentane
C7 H16
-201.7±0.1 11
-194.9
-206.2
-206.5
-202.5
3-ethylpentane
C7 H16
-189.5±0.2 11
-175.8
-186.9
-187.1
-183.1
(3S)-3-methylhexane
C7 H16
-197.1 12
-185.2
-195.8
-196.1
-192.4
440.8
447.4
451.5
-920.1
-886.2
dimethyl(pentyl)azanium
C7 H18 N+
454.8
2,5-dicarboxy-1,4-benzoquinon-diate
C8 H2 O6
-895.9
2,5-dicarboxy-1,4-benzoquinone
C8 H4 O6
-856.5
-855.5
-849.9
-841.9
quinoxaline
C8 H6 N2
261.1
275.8
259.7
257.0
327.8
338.3
318.2
317.1
ethynylbenzene
1-[(Z)-[(5-nitrofuran-2-
C8 H6
327.3 12
C8 H6 N4 O5
-193.7
1-benzoselenophene
C8 H6 Se
212.4
233.1
217.5
217.0
2-phenylacetonitrile
C8 H7 N
206.0
213.5
196.9
192.7
yl)methylidene]amino]imidazolidine-2,4dione
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
4-methylbenzonitrile
1-(4-chlorophenyl)ethanone
C8 H7 N
185.8
194.0
176.5
175.3
C8 H7 ClO
-121.6
-112.0
-120.3
-117.8
166.5
180.3
163.0
159.8
-12.0
11.5
-12.8
-14.4
156.6±0.1 11
531
indole
C8 H7 N
1H-arsindole
C8 H7 As
1-phenylethanone
C8 H8 O
-86.7±0.1 11
-81.6
-75.3
-86.6
-85.1
phenyl acetate
C8 H8 O2
-279.7 9
-277.9
-273.2
-280.7
-275.2
methyl benzoate
C8 H8 O2
-287.9 11
-282.2
-275.7
-283.1
-279.1
methyl 2-hydroxybenzoate
C8 H8 O3
-464.3 12
-442.5
-439.6
-444.5
-435.2
ethenylbenzene
C8 H8
147.9±0.5 11
156.3
165.6
148.5
147.2
cyclooctatetraene
C8 H8
297.1±1.2 12
313.0
315.3
300.0
298.4
4-methoxybenzaldehyde
C8 H8 O2
-200.2
-194.9
2-hydroxy-1-phenylethanone
C8 H8 O2
-214.4
-207.1
-215.0
-213.9
1,3-dihydro-2-benzofuran
C8 H8 O
-30.1 9
-33.5
-21.9
-34.3
-33.9
3-methylbenzaldehyde
C8 H8 O
-69.9 9
-63.0
-74.5
-73.6
N-methyl-N-phenyl-formamide
-198.6
C8 H9 NO
-67.8
-59.5
-68.8
-67.4
2,3-dihydro-1H-indole
C8 H9 N
123.9
132.7
117.8
117.0
1-chloro-2,3-dimethylbenzene
C8 H9 Cl
-9.1 9
-12.0
-8.7
-20.0
-12.0
4-chloro-1,2-dimethylbenzene
C8 H9 Cl
-11.6 9
-11.8
-12.8
-24.2
-12.2
1,2-dimethoxybenzene
C8 H10 O2
-223.3 11
-215.7
-208.6
-215.2
-208.9
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
2,4-dimethylphenol
C8 H10 O
-163.2±0.5 11
-158.1
-148.7
-160.8
-160.8
2,5-dimethylphenol
C8 H10 O
-161.6 11
-159.4
-150.5
-162.7
-160.3
2,6-dimethylphenol
C8 H10 O
-161.8±0.2 11
-160.5
-153.5
-165.5
-163.6
3,4-dimethylphenol
C8 H10 O
-156.8±0.4 11
-154.6
-147.7
-160.2
-158.0
3,5-dimethylphenol
C8 H10 O
-161.8±0.5 11
-159.9
-152.1
-164.4
-164.4
-260.4
-255.6
-254.1
-248.8
1,3,7-trimethylpurine-2,6-dione
C8 H10 N4 O2
532
ethylbenzene
C8 H10
29.9 11
40.4
46.4
31.8
32.2
1,2-dimethylbenzene
C8 H10
19.1 11
26.2
28.1
13.7
18.5
1,3-dimethylbenzene
C8 H10
17.3 11
20.5
30.9
16.6
14.1
1,4-dimethylbenzene
C8 H10
18.0 11
24.8
31.6
17.3
17.2
1-phenylethanol
C8 H10 O
-152.6 9
-130.5
-124.3
-135.3
-133.8
2-ethylphenol
C8 H10 O
-145.2 11
-142.0
-135.1
-147.5
-145.1
ethoxybenzene
C8 H10 O
-101.6±0.1 11
-104.8
-98.5
-109.7
-106.1
2-phenylethanol
C8 H10 O
-121.0 12
-119.4
-113.3
-123.9
-123.8
C8 H10
234.0 12
235.2
234.1
220.9
220.0
4-ethylphenol
C8 H10 O
-144.1 11
-136.6
-148.3
-146.0
2,3-dimethylphenol
C8 H10 O
-156.7±1.0 11
-148.0
-160.3
-158.1
1-methoxy-2-methylbenzene
C8 H10 O
-100.2
-110.6
-108.0
1-methoxy-3-methylbenzene
C8 H10 O
-100.3
-110.7
-107.6
(3E,5E)-octa-1,3,5,7-tetraene
-105.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
1-methoxy-4-methylbenzene
C8 H10 O
533
-101.6
-95.7
-106.0
-103.4
2,4-dimethylaniline
C8 H11 N
23.6±0.3 12
25.6
35.0
21.5
20.7
2,6-dimethylaniline
C8 H11 N
25.4 12
23.8
31.0
17.5
16.6
N,N-dimethylaniline
C8 H11 N
100.5 11
103.2
109.7
97.6
98.7
3,5-dimethylaniline
C8 H11 N
22.0 12
29.2
34.3
20.9
20.4
N-ethylaniline
C8 H11 N
52.0±14.6 11
71.0
77.1
64.2
64.2
2,4,6-trimethylpyridine
C8 H11 N
23.1±4.4 12
24.0
26.0
15.3
16.1
N-methyl-1-phenylmethanamine
C8 H11 N
96.4
101.9
91.6
89.7
2-ethylaniline
C8 H11 N
34.8
34.1
1-ethyl-1-phenylhydrazine
C8 H12 N2
199.6
204.7
195.6
193.9
C8 H12
163.7
158.3
150.8
151.0
C8 H12 ClNO
-92.8
-86.6
-85.2
-81.0
(1E,5Z)-cycloocta-1,5-diene
2-chloro-N,N-di(prop-2-enyl)acetamide
35.9±3.7 12
41.6
(1Z,5Z)-cycloocta-1,5-diene
C8 H12
101.4±0.5 12
113.7
109.9
100.6
101.6
(1Z,4Z)-cycloocta-1,4-diene
C8 H12
101.1 12
112.8
107.7
99.5
99.6
4-ethenylcyclohex-1-ene
C8 H12
65.1 12
85.7
81.1
71.5
72.5
(1Z,3Z)-cycloocta-1,3-diene
C8 H12
101.1 12
93.8
1-propylcyclopent-1-ene
C8 H14
-40.4 12
-34.8
-40.6
-47.4
-44.8
1,2,3-trimethylcyclopent-1-ene
C8 H14
-40.4 12
-59.4
-64.0
-71.2
-69.7
1,5,5-trimethylcyclopent-1-ene
C8 H14
-40.4 12
-56.6
-63.5
-69.6
-67.8
81.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
oct-1-yne
C8 H14
82.3 12
97.7
89.1
81.9
85.9
oct-3-yne
C8 H14
63.9 12
80.1
74.2
66.1
69.3
oct-4-yne
C8 H14
70.0 12
75.8
70.9
62.7
63.2
3-ethyl-3-methylpent-1-yne
C8 H14
70.0 12
77.6
69.7
62.6
65.5
cyclooctene
C8 H14
-29.6±3.7 12
-3.6
-10.3
-16.7
-14.0
585.5
581.9
583.2
581.3
1-butyl-3-methylimidazol-3-ium
C8 H15 N2 +
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-
C8 H15 NO6
-1126.3
C8 H15 NO5
-1019.7
-1008.2
(hydroxymethyl)oxan-3-yl]acetamide
534
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2methyloxan-3-yl]acetamide
octan-2-one
C8 H16 O
-321.6 12
-318.4
-329.0
-327.0
-323.0
octanoic acid
C8 H16 O2
-555.4±1.0 11
-557.6
-567.6
-563.5
-558.2
4-methylpentan-2-yl acetate
C8 H16 O2
-526.3 12
-546.3
-557.5
-552.3
-544.4
hexan-2-yl acetate
C8 H16 O2
-546.3
-557.5
-552.3
-544.4
2,2,5,5-tetramethyltetrahydrofuran
C8 H16 O
-346.2
-355.0
-355.2
-348.6
C8 H16
-124.9±0.8 11
-105.3
-115.0
-117.5
-114.8
2-methylpropyl 2-methylpropanoate
C8 H16 O2
-542.8±4.3 11
-513.4
-525.9
-520.0
-512.0
2-(2-ethoxyethoxy)ethyl acetate
C8 H16 O4
-776.0 12
-755.4
C8 H16
-148.0±0.2 11
-132.3
cyclooctane
propylcyclopentane
-740.3
-142.2
-145.7
-141.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
535
1-ethyl-1-methylcyclopentane
C8 H16
-154.9 12
-147.3
-156.8
-160.1
-156.4
(1S,2R)-1-ethyl-2-methylcyclopentane
C8 H16
-168.3 12
-142.9
-152.6
-155.9
-151.9
(1R,2R)-1-ethyl-2-methylcyclopentane
C8 H16
-162.3±8.6 11
-146.1
-156.1
-158.9
-155.3
(1S,3R)-1-ethyl-3-methylcyclopentane
C8 H16
-168.3 12
-147.8
-157.1
-160.1
-156.7
(1S,3S)-1-ethyl-3-methylcyclopentane
C8 H16
-168.3 12
-147.0
-156.7
-159.7
-155.9
1,1,2-trimethylcyclopentane
C8 H16
-153.0±0.1 12
-154.1
-164.1
-167.2
-163.6
1,1,3-trimethylcyclopentane
C8 H16
-157.8±6.7 12
-159.7
-169.5
-172.7
-168.9
(1R,2R,3S)-1,2,3-trimethylcyclopentane
C8 H16
-188.7 12
-143.2
-152.8
-156.3
-152.0
(1R,3R)-1,2,3-trimethylcyclopentane
C8 H16
-173.7±21.1 12
-150.3
-160.3
-163.2
-159.5
(1R,2S,3S)-1,2,3-trimethylcyclopentane
C8 H16
-188.7 12
-159.2
-168.6
-171.4
-168.5
(1R,2S,4R)-1,2,4-trimethylcyclopentane
C8 H16
-188.7 12
-151.3
-161.3
-164.4
-160.6
(1S,2R)-1,2,4-trimethylcyclopentane
C8 H16
-158.8 9
-151.3
-161.3
-164.4
-160.6
(1S,2S)-1,2,4-trimethylcyclopentane
C8 H16
-188.7 12
-157.1
-166.9
-169.7
-166.4
1-ethyl-3-methylcyclopentane
C8 H16
-174.5 12
-147.1
-152.7
-155.8
-156.0
ethylcyclohexane
C8 H16
-171.5±0.1 11
-156.3
-165.9
-169.3
-165.4
1,1-dimethylcyclohexane
C8 H16
-180.9±0.1 11
-175.1
-184.4
-187.9
-184.4
(1R,2S)-1,2-dimethylcyclohexane
C8 H16
-172.1±0.1 11
-165.5
-175.3
-178.5
-174.8
(1S,2S)-1,2-dimethylcyclohexane
C8 H16
-179.9±0.1 11
-161.6
-171.4
-174.6
-171.0
(1R,3S)-1,3-dimethylcyclohexane
C8 H16
-184.7±0.1 11
-176.8
-186.2
-189.3
-186.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
536
(1S,3S)-1,3-dimethylcyclohexane
C8 H16
-176.5 11
-169.0
-178.7
-181.9
-178.3
(1S,4S)-1,4-dimethylcyclohexane
C8 H16
-176.6 11
-169.1
-178.8
-182.0
-178.4
(1R,4R)-1,4-dimethylcyclohexane
C8 H16
-184.5±0.1 11
-160.8
-170.8
-173.9
-170.2
oct-1-ene
C8 H16
-82.3±1.2 11
-59.6
-70.3
-73.8
-70.4
(2Z)-oct-2-ene
C8 H16
-89.5 12
-68.3
-78.2
-82.1
-78.8
(2E)-oct-2-ene
C8 H16
-96.8±3.4 12
-73.5
-83.5
-87.2
-84.1
(3Z)-oct-3-ene
C8 H16
-89.5 12
-78.7
-88.3
-92.6
-88.7
(3E)-oct-3-ene
C8 H16
-94.5±0.1 12
-83.8
-93.3
-97.3
-94.1
(4Z)-oct-4-ene
C8 H16
-89.5 12
-72.8
-83.6
-87.2
-83.2
(4E)-oct-4-ene
C8 H16
-96.6±3.5 12
-78.6
-88.4
-92.1
-89.1
2-methylhept-1-ene
C8 H16
-94.2±2.0 12
-76.7
-87.3
-90.6
-87.6
3-methylhept-1-ene
C8 H16
-90.3 12
-73.3
-83.8
-87.4
-84.3
(4R)-4-methylhept-1-ene
C8 H16
-88.2±1.0 12
-70.8
-81.6
-84.8
-81.8
5-methylhept-1-ene
C8 H16
-87.2 12
-68.6
-79.2
-82.7
-79.6
6-methylhept-1-ene
C8 H16
-91.3±1.4 12
-68.5
-79.1
-82.5
-79.6
2-methylhept-2-ene
C8 H16
-106.6 12
-94.9
-104.2
-108.3
-105.0
(2Z)-3-methylhept-2-ene
C8 H16
-105.3 12
-93.2
-102.1
-106.2
-103.3
(2E)-3-methylhept-2-ene
C8 H16
-105.3 12
-92.4
-100.8
-104.9
-102.5
(2Z)-4-methylhept-2-ene
C8 H16
-96.5 12
-88.3
-97.8
-101.8
-98.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
537
(2E)-4-methylhept-2-ene
C8 H16
-101.5 12
-89.8
-99.3
-103.2
-100.5
(2E)-5-methylhept-2-ene
C8 H16
-100.1 12
-91.3
-100.9
-104.5
-101.9
(2Z)-6-methylhept-2-ene
C8 H16
-96.5 12
-85.4
-94.3
-98.4
-95.6
(2E)-6-methylhept-2-ene
C8 H16
-101.1±0.6 12
-90.6
-99.8
-103.7
-101.0
6-methylhept-3-ene
C8 H16
-100.7 12
-92.6
-102.4
-106.0
-103.2
(3E)-2-methylhept-3-ene
C8 H16
-99.4±1.8 12
-86.8
-96.3
-100.2
-97.2
(3Z)-2-methylhept-3-ene
C8 H16
-103.2 12
-66.9
-78.1
-82.0
-77.2
(3Z)-3-methylhept-3-ene
C8 H16
-105.3 12
-91.5
-101.1
-104.9
-101.7
(3E)-3-methylhept-3-ene
C8 H16
-103.0±3.3 12
-88.9
-98.8
-102.6
-99.2
(3Z)-4-methylhept-3-ene
C8 H16
-105.3 12
-75.5
-84.2
-88.7
-85.1
(3E)-4-methylhept-3-ene
C8 H16
-103.0±3.3 12
-90.3
-98.1
-102.7
-100.0
(3Z)-5-methylhept-3-ene
C8 H16
-96.5 12
-83.3
-92.9
-96.8
-93.7
(3E)-5-methylhept-3-ene
C8 H16
-101.1±0.6 12
-86.3
-95.7
-99.6
-96.8
(3Z)-6-methylhept-3-ene
C8 H16
-89.5 12
-87.5
-97.6
-101.3
-97.9
(3E)-6-methylhept-3-ene
C8 H16
-103.2 12
-92.6
-102.4
-106.0
-103.2
3-methylideneheptane
C8 H16
-97.2±0.3 12
-82.1
-92.6
-96.2
-93.1
3-ethylhex-1-ene
C8 H16
-87.0±2.3 12
-70.1
-81.2
-84.5
-81.3
4-ethylhex-1-ene
C8 H16
-86.9 12
-68.0
-78.6
-82.1
-79.0
2,3-dimethylhex-1-ene
C8 H16
-97.9±0.3 12
-94.3
-105.4
-108.9
-105.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
538
2,4-dimethylhex-1-ene
C8 H16
-101.6 12
-90.3
-100.9
-104.0
-101.5
2,5-dimethylhex-1-ene
C8 H16
-105.7 12
-90.3
-101.1
-104.2
-101.3
3,3-dimethylhex-1-ene
C8 H16
-94.0 12
-82.3
-93.1
-96.5
-93.3
3,4-dimethylhex-1-ene
C8 H16
-93.0 12
-82.2
-93.1
-96.3
-93.5
3,5-dimethyl-1-hexene
C8 H16
-96.9 12
-79.3
-90.6
-93.9
-90.7
4,4-dimethylhex-1-ene
C8 H16
-97.2 12
-89.0
-99.6
-102.9
-100.3
4,5-dimethylhex-1-ene
C8 H16
-93.0 12
-83.3
-93.9
-97.3
-94.4
5,5-dimethylhex-1-ene
C8 H16
-100.8 12
-82.9
-93.4
-96.9
-94.2
(2Z)-3-ethylhex-2-ene
C8 H16
-104.0 12
-91.4
-100.9
-104.6
-101.8
(2E)-3-ethylhex-2-ene
C8 H16
-104.0 12
-90.9
-100.3
-104.1
-101.3
(2Z)-4-ethylhex-2-ene
C8 H16
-99.8 12
-89.7
-99.1
-103.2
-100.2
(2E)-4-ethylhex-2-ene
C8 H16
-99.8 12
-94.0
-103.8
-107.5
-104.7
2,3-dimethylhex-2-ene
C8 H16
-108.5 12
-97.4
-105.5
-109.7
-107.2
2,4-dimethylhex-2-ene
C8 H16
-108.1 12
-88.4
-97.9
-101.5
-99.1
2,5-dimethylhex-2-ene
C8 H16
-115.3 12
-103.8
-113.4
-117.1
-114.3
(2Z)-3,4-dimethylhex-2-ene
C8 H16
-109.7 12
-97.8
-107.4
-111.2
-108.6
(2E)-3,4-dimethylhex-2-ene
C8 H16
-109.7 12
-98.9
-108.4
-112.2
-109.7
(2Z)-3,5-dimethylhex-2-ene
C8 H16
-111.3 12
-102.4
-111.9
-115.5
-113.0
(2E)-3,5-dimethylhex-2-ene
C8 H16
-111.3 12
-102.2
-111.6
-115.3
-112.7
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
539
(2E)-4,4-dimethylhex-2-ene
C8 H16
-96.2±12.7 12
-97.6
-107.3
-111.1
-108.4
(2Z)-4,5-dimethylhex-2-ene
C8 H16
-101.8 12
-92.0
-102.0
-105.5
-102.8
(2E)-4,5-dimethylhex-2-ene
C8 H16
-103.7±4.3 12
-106.8
-110.1
-107.7
(2Z)-5,5-dimethylhex-2-ene
C8 H16
-108.4 12
-100.5
-111.0
-114.7
-111.4
(2E)-5,5-dimethylhex-2-ene
C8 H16
-113.4 12
-105.2
-115.1
-118.7
-116.2
3-ethyl-3-hexene
C8 H16
-104.0 12
-83.3
-93.2
-96.8
-93.8
(3Z)-2,2-dimethylhex-3-ene
C8 H16
-90.2±1.2 11
-85.0
-95.7
-98.9
-95.8
(3E)-2,2-dimethylhex-3-ene
C8 H16
-108.6±1.3 11
-102.0
-111.7
-115.5
-112.8
(3Z)-2,3-dimethylhex-3-ene
C8 H16
-111.4 12
-94.4
-103.9
-107.6
-105.1
(3E)-2,3-dimethylhex-3-ene
C8 H16
-111.4 12
-95.7
-104.9
-108.6
-106.4
(3E)-2,4-dimethylhex-3-ene
C8 H16
-108.5 12
-98.7
-108.0
-111.7
-109.5
(3Z)-2,5-dimethylhex-3-ene
C8 H16
-103.9 12
-81.4
-92.3
-95.4
-92.6
(3E)-2,5-dimethylhex-3-ene
C8 H16
-111.9 12
-97.0
-106.7
-110.6
-107.8
(3Z)-3,4-dimethylhex-3-ene
C8 H16
-107.2 12
-95.4
-104.0
-108.0
-105.2
(3E)-3,4-dimethylhex-3-ene
C8 H16
-107.2 12
-95.7
-104.5
-108.5
-105.7
4-methyleneheptane
C8 H16
-92.8 12
-87.2
-98.6
-102.0
-97.9
2-methyl-3-methylenehexane
C8 H16
-98.1 12
-88.5
-99.5
-102.6
-100.0
3-methyl-4-methylidenehexane
C8 H16
-98.8 12
-88.1
-99.3
-102.5
-99.6
2-methyl-4-methylidenehexane
C8 H16
-103.4 12
-95.9
-107.4
-110.6
-107.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
540
3-ethyl-2-methylpent-1-ene
C8 H16
-100.5±0.3 11
-89.2
-99.2
-102.5
-100.1
3-ethyl-3-methylpent-1-ene
C8 H16
-89.7 12
-84.5
-95.1
-98.8
-95.3
3-ethyl-4-methylpent-1-ene
C8 H16
-93.9 12
-82.7
-93.6
-96.9
-94.0
2,3,3-trimethylpent-1-ene
C8 H16
-100.8 12
-100.3
-110.6
-114.1
-111.4
2,3,4-trimethylpent-1-ene
C8 H16
-105.7 12
-91.6
-102.5
-105.9
-103.0
2,4,4-trimethylpent-1-ene
C8 H16
-108.2±5.0 11
-103.9
-114.6
-117.8
-115.3
3,3,4-trimethylpent-1-ene
C8 H16
-93.7 12
-91.3
-101.9
-105.3
-102.4
3,4,4-trimethylpent-1-ene
C8 H16
-101.5 12
-93.9
-105.0
-108.1
-105.5
3-ethyl-2-methylpent-2-ene
C8 H16
-105.5 12
-92.4
-101.1
-105.0
-102.5
(2Z)-3-ethyl-4-methylpent-2-ene
C8 H16
-101.2 12
-90.9
-99.9
-104.3
-101.2
(2E)-3-ethyl-4-methylpent-2-ene
C8 H16
-100.3 12
-94.1
-103.5
-107.4
-104.5
2,3,4-trimethylpent-2-ene
C8 H16
-109.1 12
-87.2
-95.9
-99.7
-97.4
2,4,4-trimethylpent-2-ene
C8 H16
-105.7±1.4 11
-99.5
-108.9
-112.5
-110.3
(2Z)-3,4,4-trimethylpent-2-ene
C8 H16
-93.7 12
-85.5
-97.1
-100.8
-95.9
(2E)-3,4,4-trimethylpent-2-ene
C8 H16
-106.2±7.8 12
-101.5
-110.1
-114.4
-111.7
2,4-dimethyl-3-methylidenepentane
C8 H16
-103.4 12
-93.3
-104.6
-107.7
-105.2
2-ethyl-3,3-dimethylbut-1-ene
C8 H16
-101.6 12
-89.3
-99.7
-103.1
-100.3
(3Z)-2,4-dimethylhex-3-ene
C8 H16
-108.5 12
-99.1
-109.1
-112.8
-109.8
C8 H17 Cl
-238.3±0.8 11
-237.2
-244.4
-242.4
-238.4
1-chlorooctane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
1-bromooctane
C8 H17 Br
-185.7±5.1 11
-209.2
-206.2
-198.3
-192.2
1-fluorooctane
C8 H17 F
-386.9 12
-394.5
-405.9
-403.1
-397.0
N,N-dimethylcyclohexanamine
C8 H17 N
-66.9
-75.8
-75.7
-73.3
C8 H17 NO
-328.1
-338.2
-334.9
-328.9
C8 H17 N3 O3
-387.0
N,N-diethylbutanamide
3-amino-5-morpholinomethyl-2oxazolidinone
541
octan-1-ol
C8 H18 O
-356.6±0.9 11
-355.4
-365.9
-364.3
-359.9
(2R)-2-ethylhexan-1-ol
C8 H18 O
-365.3 11
-354.0
-365.0
-362.9
-357.8
(2R)-octan-2-ol
C8 H18 O
-374.9±2.1 12
-375.2
-385.5
-384.2
-379.4
octane
C8 H18
-208.7±0.1 11
-202.1
-213.2
-214.4
-210.4
3-methylheptane
C8 H18
-212.5 12
-205.1
-217.0
-217.7
-213.6
2,2,4-trimethylpentane
C8 H18
-224.0 11
-217.6
-230.6
-230.9
-227.1
1-butoxybutane
C8 H18 O
-333.0±0.3 11
-333.3
-342.4
-340.0
-334.4
2-methyl-2-[(2-methylpropan-2-
C8 H18 O
-362.9±1.6 11
-369.3
-380.8
-378.6
-370.9
2-tert-butyldisulfanyl-2-methylpropane
C8 H18 S2
-200.4±0.8 11
-211.0
-212.9
-216.6
-212.3
2-tert-butylsulfanyl-2-methylpropane
C8 H18 S
-188.7±0.2 11
-193.8
-202.2
-203.7
-198.5
1-butylsulfanylbutane
C8 H18 S
-167.3±0.4 11
-166.1
-171.3
-172.9
-170.3
1-ethoxy-2-(2-ethoxyethoxy)ethane
C8 H18 O3
-580.0 12
-588.7
-593.4
-583.4
-576.7
yl)oxy]propane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
1,2-bis(2-methoxyethoxy)ethane
C8 H18 O4
1-(butylsulfinyl)butane
C8 H18 OS
-676.0 12
-690.6
-695.3
-679.8
-672.2
-283.0
-283.8
-287.3
-284.6
542
2-methylheptane
C8 H18
-215.4±0.1 11
-208.1
-219.9
-220.7
-216.7
4-methylheptane
C8 H18
-212.0±0.1 11
-186.0
-198.9
-199.3
-194.7
3-ethyl-3-methylpentane
C8 H18
-214.9±0.1 11
-198.6
-211.1
-212.2
-207.3
3-ethylhexane
C8 H18
-210.7 11
-187.2
-200.5
-201.0
-196.2
3-ethyl-2-methylpentane
C8 H18
-212.2±1.0 11
-199.2
-212.3
-212.6
-208.4
2,2-dimethylhexane
C8 H18
-224.6±0.1 11
-207.6
-219.4
-220.2
-214.8
2,3-dimethylhexane
C8 H18
-213.8 11
-206.8
-220.2
-221.0
-215.8
2,4-dimethylhexane
C8 H18
-219.2 11
-204.1
-217.2
-217.3
-213.3
2,5-dimethylhexane
C8 H18
-222.5 11
-206.1
-219.2
-219.3
-215.3
3,3-dimethylhexane
C8 H18
-220.0±0.1 11
-203.7
-213.5
-214.3
-209.5
3,4-dimethylhexane
C8 H18
-212.7±0.1 11
-195.7
-208.8
-209.6
-204.6
2,2,3-trimethylpentane
C8 H18
-220.0 11
-206.1
-218.7
-219.6
-215.0
2,3,3-trimethylpentane
C8 H18
-217.8±1.3 11
-211.4
-224.1
-224.7
-220.5
2,3,4-trimethylpentane
C8 H18
-217.3 11
-204.3
-217.4
-218.0
-213.5
2,2,3,3-tetramethylbutane
C8 H18
-225.8±0.2 11
-234.0
-234.6
C8 H19 N
-156.6 11
-149.4
-160.2
-158.8
-156.5
-874.1
-867.8
-869.3
-867.1
N-butylbutan-1-amine
dibutyl hydrogen phosphite
C8 H19 O3 P
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
tetraethylazanium
N-(diethylsulfamoyl)-N-ethylethanamine
C8 H20 N+
432.1
C8 H20 N2 O2 S
-441.2
417.1
421.9
428.1
-432.8
-435.7
C8 H20 O4 Si
-1356.0 9
isoquinoline
C9 H7 N
207.1±2.2 11
208.7
222.5
202.4
200.3
quinoline
C9 H7 N
200.5 11
204.1
218.2
197.8
196.2
quinolin-8-ol
C9 H7 NO
21.5 12
2.1
18.0
-0.7
0.5
2-acetyloxybenzoic acid
C9 H8 O4
-634.2
-630.9
-633.6
-624.5
(E)-3-phenylprop-2-enal
C9 H8 O
28.9
36.5
22.2
21.9
(Z)-3-phenylprop-2-enal
C9 H8 O
44.1
51.0
37.2
38.0
tetraethoxysilane
-1362.1
543
1H-indene
C9 H8
163.4±0.1 11
168.1
180.5
159.9
158.2
2-methyl-1-benzothiophene
C9 H8 S
119.5 9
128.6
146.2
125.6
122.3
2-methyl-1-benzofuran
C9 H8 O
-8.2±0.1 12
-34.1
-21.5
-38.3
prop-1-en-2-ylbenzene
C9 H10
118.5±0.3 12
125.1
132.6
115.5
114.9
1-phenylpropan-2-one
C9 H10 O
-94.4
-90.1
-100.6
-99.8
1-phenylpropan-1-one
C9 H10 O
-97.6
-93.4
-104.5
-102.4
ethyl benzoate
C9 H10 O2
-315.1
-309.2
-317.9
-312.4
1-(4-methylphenyl)ethanone
C9 H10 O
-113.2
-114.9
-120.3
-118.5
ethyl 2-hydroxybenzoate
C9 H10 O3
-506.1
-500.6
-507.2
-498.7
65.9
75.3
57.3
57.8
2,3-dihydro-1H-indene
C9 H10
-326.0 9
60.6±0.2 11
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
(1Z)-prop-1-en-1-ylbenzene
C9 H10
121.3 12
132.6
139.9
122.5
122.9
prop-2-en-1-ylbenzene
C9 H10
138.0 12
144.2
150.3
133.5
132.7
1-ethenyl-3-methylbenzene
C9 H10
115.5 12
124.3
132.1
114.5
113.6
1-ethenyl-2-methylbenzene
C9 H10
118.4 12
127.0
134.8
117.1
116.8
(1E)-prop-1-en-1-ylbenzene
C9 H10
125.5 12
125.1
133.3
115.8
114.8
2-phenylpropanal
C9 H10 O
1320.2
C9 H10
117.2 12
125.1
(2S)-2-amino-3-phenylpropanoic acid
C9 H11 NO2
-312.9 11
-303.5
-300.9
-307.0
-303.7
tyrosine
C9 H11 NO3
-483.7
-480.6
-484.9
-479.4
[(E)-prop-1-enyl]benzene
114.8
544
(1-methylethyl)benzene
C9 H12
4.0 11
10.3
13.6
-0.3
0.1
1,3,5-trimethylbenzene
C9 H12
-15.9 11
-13.6
-9.6
-24.4
-23.9
2-propan-2-ylphenol
C9 H12 O
-178.7±5.0 11
-170.7
-165.9
-178.3
-174.9
3-phenylpropan-1-ol
C9 H12 O
-156.0 9
-137.7
-132.9
-143.9
-143.4
3-phenylpropane-1-thiol
C9 H12 S
42.0
46.2
1,2,4-trimethylbenzene
C9 H12
-13.8 11
-7.7
-2.2
-17.4
-17.0
1-ethyl-2-methylbenzene
C9 H12
1.3 11
5.3
10.1
-4.2
-3.6
1-ethyl-3-methylbenzene
C9 H12
-1.8 11
4.2
8.2
-6.1
-5.6
1-ethyl-4-methylbenzene
C9 H12
-3.2 11
4.2
8.8
-5.5
-5.0
1,2,3-trimethylbenzene
C9 H12
-8.1±2.8 11
-3.3
2.5
-12.6
-12.4
51.4
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
C9 H12
7.9 11
14.7
1-phenylpropan-1-ol
C9 H12 O
-159.4 9
-148.3
N,N-dimethyl-1-phenylmethanamine
C9 H13 N
85.5
89.5
79.6
78.7
3-butylpyridine
C9 H13 N
46.8
47.7
38.0
38.6
1,3-diacetyloxypropan-2-yl acetate
C9 H14 O6
-1250.1±4.4 11
-1154.2
non-1-yne
C9 H16
62.0±0.4 11
72.9
65.0
57.6
59.8
1-butylcyclopent-1-ene
C9 H16
-61.2 12
-53.7
-61.5
-68.8
-65.1
1-methyl-4-(propan-2-yl)cyclopent-1-ene
C9 H16
-61.2 12
-72.3
-79.9
-86.3
-84.9
3-methyl-1-(propan-2-yl)cyclopent-1-ene
C9 H16
-61.2 12
-67.1
-75.9
-82.2
-79.6
non-2-yne
C9 H16
43.2 12
66.1
59.2
50.7
54.6
non-3-yne
C9 H16
43.2 12
63.7
55.7
46.8
51.7
non-4-yne
C9 H16
49.4 12
55.8
49.8
41.2
44.6
7-methyloct-3-yne
C9 H16
49.4 12
55.0
47.5
39.1
43.4
2,6-dimethylhept-3-yne
C9 H16
49.4 12
40.5
32.8
24.7
28.4
5,5-dimethylhept-3-yne
C9 H16
49.4 12
40.4
35.3
27.0
330.3
328.7
338.2
338.2
propylbenzene
545
1-dimetoxyethylene-3-methyl-imidazolium
C9 H17 N2 O2 +
18.3
4.3
5.3
-152.7
nonanoic acid
C9 H18 O2
-577.5±0.4 11
-577.7
-588.9
-585.2
-579.6
2,2,4,4-tetramethylpentan-3-one
C9 H18 O
-344.8 12
-344.3
-358.6
-356.0
-350.3
2,6-dimethylheptan-4-one
C9 H18 O
-357.6 11
-349.4
-362.2
-360.3
-354.8
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
546
nonan-5-one
C9 H18 O
-344.9 11
-331.9
-345.8
-343.3
-338.5
methyl octanoate
C9 H18 O2
-533.9 11
-539.8
-551.4
-546.3
-539.5
butylcyclopentane
C9 H18
-168.3 12
-151.0
-163.0
-166.9
-161.1
(2-methylpropyl)cyclopentane
C9 H18
-173.9 12
-161.4
-173.0
-176.6
-171.8
butan-2-ylcyclopentane
C9 H18
-173.9 12
-154.8
-166.6
-170.1
-165.5
(2-methyl-2-propanyl)cyclopentane
C9 H18
-177.4 12
-162.2
-173.2
-176.3
-173.0
1-methyl-1-propylcyclopentane
C9 H18
-153.4 12
-157.5
-169.3
-173.2
-168.3
(1S,2R)-1-methyl-2-propylcyclopentane
C9 H18
-188.9 12
-153.6
-165.2
-168.7
-172.4
(1S,2S)-1-methyl-2-propylcyclopentane
C9 H18
-188.9 12
-167.3
-178.4
-181.9
-177.9
(1S,3R)-1-methyl-3-propylcyclopentane
C9 H18
-188.9 12
-165.9
-177.0
-180.5
-176.2
(1S,3S)-1-methyl-3-propylcyclopentane
C9 H18
-188.9 12
-153.6
-161.8
-165.4
-160.0
1-methyl-1-(propan-2-yl)cyclopentane
C9 H18
-158.7 12
-167.2
-179.0
-182.5
-178.3
(1R,2R)-1-methyl-2-(propan-2-
C9 H18
-194.2 12
-156.5
-168.0
-171.5
-167.0
C9 H18
-194.2 12
-171.6
-183.0
-186.0
-182.4
C9 H18
-194.2 12
-170.1
-182.1
-185.3
-180.7
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2yl)cyclopentane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
C9 H18
-194.2 12
-175.2
-184.2
-187.5
-185.7
1,1-diethylcyclopentane
C9 H18
-153.4 12
-163.2
-174.7
-178.0
-173.9
(1R,2S)-1,2-diethylcyclopentane
C9 H18
-188.9 12
-155.2
-166.7
-170.4
-165.7
(1S,2S)-1,2-diethylcyclopentane
C9 H18
-188.9 12
-167.0
-178.7
-181.8
-177.9
(1R,3S)-1,3-diethylcyclopentane
C9 H18
-188.9 12
-167.8
-178.6
-182.0
-178.2
(1S,3S)-1,3-diethylcyclopentane
C9 H18
-188.9 12
-167.4
-178.4
-181.9
-177.7
(2R)-2-ethyl-1,1-dimethylcyclopentane
C9 H18
-173.7 12
-165.7
-177.1
-180.4
-176.8
(3R)-3-ethyl-1,1-dimethylcyclopentane
C9 H18
-173.7 12
-180.7
-192.2
-195.7
-191.6
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
-173.7 12
-167.0
-178.0
-181.8
-177.7
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane
C9 H18
-173.7 12
-163.8
-175.5
-178.7
-174.8
(1S,2R,4S)-4-ethyl-1,2-
C9 H18
-209.3 12
-170.6
-182.2
-185.5
-181.4
C9 H18
-209.3 12
-172.2
-183.8
-187.3
-183.0
1-bromononane
C9 H19 Br
-202.8 12
-228.7
-227.5
-220.0
-213.6
1-fluorononane
C9 H19 F
-407.6 12
-414.6
-427.1
-424.8
-418.5
C9 H20 N2 O
-316.4 11
-313.6
-325.5
-320.8
-312.2
C9 H20
-228.7±0.4 11
-222.2
-234.4
-236.1
-231.8
(1R,3R)-1-methyl-3-(propan-2yl)cyclopentane
547
dimethylcyclopentane
(1S,2R,4R)-4-ethyl-1,2dimethylcyclopentane
1,1,3,3-tetraethylurea
nonane
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
C9 H20
-235.4±0.8 12
-228.3
nonan-1-ol
C9 H20 O
-377.6±1.0 11
-375.7
N,N-dipropylpropan-1-amine
C9 H21 N
-161.0 11
2-methyloctane
-241.1
-242.3
-166.4
-164.7
-238.1
tripropyl phosphate
C9 H21 O4 P
-1231.4
pentamethyl-propylguanidinium
C9 H22 N3
484.4
474.1
479.9
483.8
C10 F8
-1293.9
-1281.6
-1278.4
-1245.0
1,2,3,4,5,6,7,8-octafluoronaphthalene
548
1-bromonaphthalene
C10 H7 Br
182.0 12
155.8
178.6
159.8
160.8
1-chloronaphthalene
C10 H7 Cl
119.8 11
114.8
133.5
111.6
111.1
2-chloronaphthalene
C10 H7 Cl
128.6±12.4 11
114.4
133.3
111.6
110.7
310.3
336.0
315.6
308.3
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole
C10 H7 N3 S
azulene
C10 H8
286.0±5.3 11
300.8
316.9
293.9
292.5
naphthalene
C10 H8
150.5±0.2 11
155.7
171.3
146.3
144.7
naphthalen-1-amine
C10 H9 N
132.8 11
160.7
177.8
154.2
150.6
naphthalen-2-amine
C10 H9 N
134.3 11
158.3
174.6
150.6
147.9
1-methylisoquinoline
C10 H9 N
196.0 12
172.3
179.1
158.0
162.7
2-methylquinoline
C10 H9 N
177.0 12
162.4
175.2
154.1
153.1
164.9
175.8
2,3-dimethylquinoxaline
C10 H10 N2
182.0
monoethyl phthalate
C10 H10 O4
-675.9
1,4-bis(ethenyl)benzene
C10 H10
212.8 9
223.1
210.1
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
1-methyl-1H-indene
C10 H10
132.6±14.9 12
141.7
130.1
2-methyl-1H-indene
C10 H10
126.8±16.8 12
131.0
119.3
1,2,3,4-tetrahydronaphthalene
C10 H12
26.2±0.4 11
31.5
C10 H12 O
-41.5 12
1-methoxy-4-[(E)-prop-1-enyl]benzene
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-
38.6
20.3
-27.9
-42.3
21.3
C10 H13 N5 O4
-474.6
C10 H14 N2
139.0
141.1
132.4
131.5
5-(hydroxymethyl)oxolane-3,4-diol
3-(1-methylpyrrolidin-2-yl)pyridine
549
1,2,3,4-tetramethylbenzene
C10 H14
-37.4±6.2 12
-32.0
-27.4
-43.2
-38.9
tert-butylbenzene
C10 H14
-22.1±0.8 11
-16.4
-14.4
-28.8
-27.8
1,2,4,5-tetramethylbenzene
C10 H14
-45.8±1.8 12
-28.0
-44.3
-38.4
-37.4
2-tert-butylphenol
C10 H14 O
-199.3 12
-192.4
-202.1
-198.2
2-methyl-5-propan-2-ylphenol
C10 H14 O
-207.3 12
-203.7
-213.6
-210.2
1-methyl-4-propan-2-ylbenzene
C10 H14
-29.0 12
-23.8
-18.9
-33.5
-35.3
-87.4
-87.4
-93.3
-89.8
N,N-diethylpyridine-3-carboxamide
C10 H14 N2 O
C10 H14
-12.7±0.8 11
-5.6
-2.8
-17.2
-16.2
N,N-diethylaniline
C10 H15 N
40.2 9
50.6
55.0
41.3
43.1
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
C10 H16 O
-264.0±6.1 11
-266.0
-275.1
-279.5
-274.5
C10 H18
-182.1 11
-173.1
-182.4
-189.0
-185.5
butylbenzene
trans-decahydronaphthalene
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
(1S,4S)-1,3,3-trimethyl-2-
C10 H18 O
-327.4
-335.8
-339.6
-333.4
-171.1
-177.8
-174.1
-314.5
-309.6
oxabicyclo[2.2.2]octane
C10 H18
-170.8±3.2 11
-161.5
1,10-dichlorodecane
C10 H20 Cl2
-295.1 12
-313.1
[(2S)-2-ethylhexyl] acetate
C10 H20 O2
-570.0 12
-574.3
-588.3
-583.6
-575.1
1-bromodecane
C10 H21 Br
-223.4 12
-249.3
-248.8
-241.7
-235.0
1-fluorodecane
C10 H21 F
-428.2 12
-434.7
-448.4
-446.5
-439.8
decane
C10 H22
-249.5 11
-242.3
-255.7
-257.7
-253.2
3-methyl-1-(3-methylbutoxy)butane
C10 H22 O
-374.2 12
-384.4
-397.4
-394.7
-388.7
1-pentoxypentane
C10 H22 O
-374.1±0.1 12
-373.8
-385.2
-383.7
-377.4
decan-1-ol
C10 H22 O
-402.7±10.5 11
-395.8
-408.3
-407.5
-403.0
decane-1-thiol
C10 H22 S
-211.1±0.3 11
-209.6
-217.1
-219.0
-216.4
2-methylnonane
C10 H22
-257.7±2.1 11
-248.3
-262.4
-264.0
-259.5
456.8
461.0
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
550
pentamethyl-butylguanidinium
C10 H24 N3
463.0
naphthalene-1-carbaldehyde
C11 H8 O
42.2
56.9
34.8
34.2
naphthalene-2-carbaldehyde
C11 H8 O
28.2
42.6
20.4
19.7
1-methylnaphthalene
C11 H10
114.1±2.5 12
129.5
135.4
110.2
117.1
2-methylnaphthalene
C11 H10
111.1±4.7 11
122.0
134.0
111.0
109.5
tryptophan
C11 H12 N2 O2
-230.6
-233.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
ethyl (E)-3-phenylprop-2-enoate
C11 H12 O2
-247.4
-241.1
-253.7
-249.2
3-methylbut-2-en-2-ylbenzene
C11 H14
73.6
78.0
60.2
60.2
1-methyl-1,2,3,4-tetrahydronaphthalene
C11 H14
7.0
-5.2
-5.2
-114.4
-119.4
-117.3
-589.6
-582.2
2-methyl-N-(phenylmethyl)propan-2-amine
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-
-7.9 9
6.9
C11 H17 N
5.5
C11 H20 N2 S
266.3
dihydro-4H-pyrimidine
551
undecanenitrile
C11 H21 N
-112.8 12
-102.1
methyl decanoate
C11 H22 O2
-574.3±0.8 11
-580.0
1-fluoroundecane
C11 H23 F
-448.8 12
-454.8
-469.7
-468.2
-461.2
undecane
C11 H24
-270.6±0.2 11
-262.3
-277.0
-279.4
-274.6
2-methyldecane
C11 H24
-275.6 12
-268.5
-283.7
-285.7
-280.9
1,3,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
-125.9
1,2,4,6,7,9-hexachloro-dibenzofuran
C12 H2 Cl6 O
-122.3
2,3,4,6,2’,4’,6’-heptachloro-biphenyl
C12 H3 Cl7
-67.5
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
-210.6
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine
C12 H3 Cl5 O2
-215.6
2,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
-107.2
1,2,3,6,9-pentachloro-dibenzofuran
C12 H3 Cl5 O
-92.0
1,3,4,6,8-pentachloro-dibenzofuran
C12 H3 Cl5 O
-117.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
552
1,3,4,6,7-pentachloro-dibenzofuran
C12 H3 Cl5 O
-113.7
3,4,5,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
-18.9
2,4,5,2’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
-27.2
2,4,6,3’,4’,5’-hexachloro-biphenyl
C12 H4 Cl6
49.4
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
-188.4
1,2,3,8-tetrachlorooxanthrene
C12 H4 Cl4 O2
-186.8
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine
C12 H4 Cl4 O2
-187.5
1,2,3,7-tetrachloro-dibenzofuran
C12 H4 Cl4 O
-86.1
1,2,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
-82.7
1,2,4,9-tetrachloro-dibenzofuran
C12 H4 Cl4 O
-63.8
2,3,4,6-tetrachloro-dibenzofuran
C12 H4 Cl4 O
-72.9
2,3,4,2’,4’-pentachloro-biphenyl
C12 H5 Cl5
8.8
2,4,5,3’,4’-pentachloro-biphenyl
C12 H5 Cl5
8.4
1,2,8-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
-159.9
1,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
-164.2
2,3,7-trichloro-dibenzo[1,4]dioxine
C12 H5 Cl3 O2
-164.4
1,2,6-trichloro-dibenzofuran
C12 H5 Cl3 O
-53.9
1,2,4-trichloro-dibenzofuran
C12 H5 Cl3 O
-51.3
1,3,7-trichloro-dibenzofuran
C12 H5 Cl3 O
-63.6
-31.6
-50.9
-45.3
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
553
1,4,9-trichloro-dibenzofuran
C12 H5 Cl3 O
-37.6
1,4,6-trichloro-dibenzofuran
C12 H5 Cl3 O
-53.9
3,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
39.7
2,4,3’,4’-tetrachloro-biphenyl
C12 H6 Cl4
47.2
2,3,4,4’-tetrachloro-biphenyl
C12 H6 Cl4
81.2
dichlorodibenzodioxin
C12 H6 Cl2 O2
-124.4
dichlorodibenzofuran
C12 H6 Cl2 O
-21.5
-14.6
-9.9
1,6-dichloro-dibenzofuran
C12 H6 Cl2 O
-23.9
-17.3
-12.4
1,4-dichloro-dibenzofuran
C12 H6 Cl2 O
-22.2
6.1
-15.6
2,8-dichloro-dibenzofuran
C12 H6 Cl2 O
-23.7
6.9
-16.4
-11.6
4,6-dichloro-dibenzofuran
C12 H6 Cl2 O
-14.5
14.6
-7.7
-3.0
1,7-dichloro-dibenzofuran
C12 H6 Cl2 O
-29.0
-22.4
-17.6
3,7-dichloro-dibenzofuran
C12 H6 Cl2 O
-24.3
-17.1
-13.1
2,4,4’-trichloro-biphenyl
C12 H7 Cl3
3,4,4’-trichloro-biphenyl
C12 H7 Cl3
phenazine
C12 H8 N2
328.8 11
331.1
4,4’-dichloro-biphenyl
C12 H8 Cl2
120.9 12
103.9
C12 H10
155.3±0.6 11
163.5
180.2
151.3
149.9
C12 H10 O
49.4±4.4 11
52.9
68.9
43.7
50.0
1,2-dihydroacenaphthylene
phenoxybenzene
99.6 12
-17.6
5.3
100.4
72.0
90.0
355.8
326.8
324.8
115.2
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
phenylsulfonylbenzene
C12 H10 SO2
-88.4
-49.5
-87.6
-90.0
phenylsulfinylbenzene
C12 H10 SO
131.9
160.5
129.4
128.7
phenylsulfanylbenzene
C12 H10 S
226.6
250.5
221.8
naphthalen-2-yl acetate
C12 H10 O2
-197.7
-204.5
-200.4
naphthalen-1-yl acetate
C12 H10 O2
-200.4
-207.4
-202.9
C12 H10 ClO3 P
-658.9
C12 H10 ClP
109.6
137.2
109.2
113.0
185.2
203.7
175.7
174.2
[chloro(phenoxy)phosphoryl]oxybenzene
chloro(diphenyl)phosphane
1,1’-biphenyl
554
phenoxyphosphonoyloxybenzene
C12 H10
180.8±2.0 11
C12 H11 O3 P
-534.8
2-ethylnaphthalene
C12 H12
93.2±3.8 12
101.6
114.6
89.1
88.2
1-ethylnaphthalene
C12 H12
95.2±2.5 12
104.8
117.9
92.8
91.0
cyclohexylbenzene
C12 H16
-18.1±2.4 11
4.6
6.4
-11.3
-9.4
-187.3
-182.7
N-butyl-N-phenylacetamide
C12 H17 NO
-178.0
N,N-diethyl-3-methylbenzamide
C12 H17 NO
1,2,3,4,5,6-hexamethylbenzene
C12 H18
-77.4 11
-69.7
-64.1
-81.7
dodecanenitrile
C12 H23 N
-133.5 12
-122.2
-135.7
-141.1
dicyclohexylphosphine
C12 H23 P
1-bromododecane
C12 H25 Br
-268.2±3.0 11
-289.4
-291.3
1-fluorododecane
C12 H25 F
-469.4 12
-474.9
-491.0
-176.4
-175.0
-138.7
-183.3
-277.7
-489.9
-482.6
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
C12 H26
-290.3±0.8 11
-282.5
-298.3
-301.0
-296.0
dodecan-1-ol
C12 H26 O
-437.6±1.8 11
-436.0
-450.9
-450.9
-445.8
dodecane-1-thiol
C12 H26 S
-253.2 12
-249.7
-259.7
N,N-dibutylbutan-1-amine
C12 H27 N
-225.4±10.7 12
dodecane
tributyl phosphate
1-(4-isothiocyanatophenoxy)-4-nitrobenzene
-229.5
C12 H27 O4 P
-1291.2
C13 H8 N2 O3 S
173.2
272.4±2.1 11
-259.1
555
acridine
C13 H9 N
acridophosphine
C13 H9 P
9H-fluorene
C13 H10
181.7±6.1 11
192.6
di(phenyl)methanone
C13 H10 O
56.9±2.1 11
58.2
phenyl benzoate
C13 H10 O2
-142.9
ethyl naphthalene-2-carboxylate
C13 H12 O2
-249.6
-256.8
-251.7
ethyl naphthalene-1-carboxylate
C13 H12 O2
-236.8
-243.4
-238.0
160.8
159.3
-112.7
-110.6
-85.4
-81.1
phenylmethylbenzene
C13 H12
281.1
270.3
268.1
290.4
287.2
215.1
182.8
180.6
73.9
48.6
49.7
302.6
295.5
153.6±13.2 11
173.6
-143.3
188.7
2,6-ditert-butylpyridine
C13 H21 N
methyl dodecanoate
C13 H26 O2
-614.9±2.6 11
-620.1
C13 H28
-311.8 12
-302.5
-319.4
anthracene-9,10-dione
C14 H8 O2
-88.7±11.3 11
-79.4
-57.2
9-bromoanthracene
C14 H9 Br
238.1
270.2
tridecane
-94.9
239.0
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
G4
∆ f H0 (kJ/mol)
9-chloroanthracene
C14 H9 Cl
anthracene
C14 H10
phenanthrene
C14 H10
195.1
224.0
190.1
188.8
229.6±1.7 11
235.7
260.3
224.0
221.0
205.4±3.6 11
212.3
236.9
200.5
197.9
556
2-(phenylmethyl)benzoic acid
C14 H12 O2
-190.9
phenylmethyl benzoate
C14 H12 O2
-191.0 12
-170.4
-153.6
benzyloxymethylbenzene
C14 H14 O
19.3 12
30.7
51.5
26.5
26.7
1-fluorotetradecane
C14 H29 F
-510.7 12
-515.1
-533.4
-533.2
-525.3
anthracene-9-carbonitrile
C15 H9 N
363.3
388.8
348.5
344.6
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1-
C15 H30
-317.1 12
-317.6
pentadecane
C15 H32
-353.1 12
-342.6
-362.0
-365.9
-360.0
pyrene
C16 H10
225.5±0.4 11
227.4
261.3
217.1
213.9
fluoranthene
C16 H10
289.0±0.1 11
289.6
319.4
276.6
272.8
1-phenylnaphthalene
C16 H12
247.0 12
306.1
1-bromohexadecane
C16 H33 Br
-348.7±2.1 11
-369.7
hexadecane
C16 H34
-374.4±0.4 11
-362.8
11H-benzo[b]fluorene
C17 H12
triphenylene
C18 H12
tetracene
C18 H12
methyl-cyclohexane
-381.5
259.1
244.1
240.9
241.0 12
272.3
258.8
255.8
301.7±14.6 12
323.2
356.5
W1BD
W1U
Molecule
Formula
Experiment
CBS-QB3
G2
G3
∆ f H0 (kJ/mol)
dibenzo[a,i]phenazine
C20 H12 N2
457.0
dibenzo[b,i]phenazine
C20 H12 N2
509.0
498.6
dibenzo[a,h]phenazine
C20 H12 N2
416.4
406.4
dibenzo[a,c]phenazine
C20 H12 N2
418.8
408.6
G4
W1BD
W1U
557
Validation of G3/05 test set
558
Table S11: Compounds from the G3/05 test set, 1 experimental enthalpy of formation and those calculated in this work.
Compound
IUPAC name
559
Formula
CAS
Exp.
Calc.
LiH
lithium hydride
LiH
7580-67-8
140.0(0.9)
137.3
CH
methylidyne
CH
3315-37-5
596.0(0.3)
591.4
CH2 (3 B1 )
carbene
CH2
2465-56-7
391.2(1.2)
389.7
CH3
methyl
CH3
2229-07-4
146.1(0.5)
144.4
CH4
methane
CH4
74-82-8
-74.6(0.2)
-74.8
NH
λ 1 -azane
HN
13774-92-0
354.0(3.5)
355.7
NH2
amino
NH2
17655-31-1
186.8(2.7)
186.1
NH3
azane
NH3
7664-41-7
-45.9(0.1)
-42.5
H2 O
oxidane
H2 O
7732-18-5
-241.8
-240.1
FH
hydrogen fluoride
HF
7664-39-3
-272.9(0.5)
-273.6
SiH2 (1 A1 )
λ 2 -silane
SiH2
13825-90-6
272.8(2.9)
263.8
SiH3
λ 3 -silane
SiH3
13765-44-1
200.4(2.5)
196.3
SiH4
silane
H4 Si
7803-62-5
34.3
30.1
PH2
phosphino radical
PH2
13765-43-0
138.5(0.4)
137.2
PH3
phosphane
H3 P
7803-51-2
5.4
11.7
H2 S
hydrogen sulfide
H2 S
7783-06-4
-20.6(0.1)
-19.4
HCl
hydrogen chloride
HCl
7647-01-0
-92.3(0.1)
-90.4
Compound
IUPAC name
560
Formula
CAS
Exp.
Calc.
LiF
lithium fluoride
LiF
7789-24-4
-338.0(4.0)
-337.2
HC≡CH
acetylene
C2 H2
74-86-2
227.5(0.7)
228.3
CH2 =CH2
ethene
C2 H4
74-85-1
52.4(0.1)
51.9
CH3 CH3
ethane
C2 H6
74-84-0
-83.9(0.1)
-83.6
CN
cyano-radical
CN
2074-87-5
438.3(0.9)
442.3
HCN
formonitrile
HCN
74-90-8
133.0(2.5)
128.1
CO
carbon monoxide
CO
630-08-0
-110.5
-114.6
CHO
methanone
CHO
2597-44-6
42.5(0.9)
38.8
CH2 O
methanal
CH2 O
50-00-0
-108.7(0.1)
-112.1
CH3 OH
methanol
CH4 O
67-56-1
-200.9(0.1)
-201.2
N2
molecular nitrogen
N2
7727-37-9
0.0
-1.4
N2 H4
hydrazine
N2 H4
302-01-2
95.4
100.7
NO
nitric oxide
NO
10102-43-9
90.6(0.5)
89.0
O2
molecular oxygen
O2
7782-44-7
0.0
0.9
H2 O2
hydrogen peroxide
H2 O2
7722-84-1
-136.1(0.1)
-132.6
F2
molecular fluorine
F2
7782-41-4
0.0
3.2
CO2
carbon dioxide
CO2
124-38-9
-393.5(0.1)
-397.5
S2
disulfur
S2
23550-45-0
128.5(0.1)
130.3
Compound
IUPAC name
561
Formula
CAS
Exp.
Calc.
Cl2
molecular chlorine
Cl2
7782-50-5
0.0
2.4
NaCl
sodium chloride
NaCl
7647-14-5
-181.7(0.6)
-181.0
SO
sulfur monoxide
OS
13827-32-2
5.7(0.9)
5.9
ClF
chlorine fluoride
ClF
7790-89-8
-51.9(2.8)
-56.1
Si2 H6
disilane
Si2 H6
1590-87-0
80.2(0.2)
72.2
CH3 Cl
chloromethane
CH3 Cl
74-87-3
-82.9(1.9)
-81.6
CH3 SH
methanethiol
CH4 S
74-93-1
-22.9(0.2)
-22.7
HOCl
hypochlorous acid
HOCl
7790-92-3
-76.6(2.4)
-74.3
SO2
sulfur dioxide
SO2
7446-09-5
-296.9(0.1)
-291.8
AlF3
trifluoroalumane
AlF3
7784-18-1
-1207.7(2.7) -1212.5
AlCl3
trichloroalumane
AlCl3
7446-70-0
-584.2(0.7)
-591.1
CF4
tetrafluoromethane
CF4
75-73-0
-930.6(5.6)
-933.4
Ccl4
tetrachloromethane
CCl4
56-23-5
-95.8(0.1)
-98.8
CS2
carbon disulfide
CS2
75-15-0
117.0(0.2)
104.1
SiF4
tetrafluorosilane
SiF4
7783-61-1
-1615.0(0.1) -1614.6
SiCl4
tetrachlorosilane
Cl4 Si
10026-04-7
-661.3(2.9)
-661.2
N2 O
nitrous oxide
N2 O
10024-97-2
81.9(0.2)
79.5
NOCl
nitrosyl chloride
NClO
2696-92-6
51.8(0.1)
54.8
Compound
IUPAC name
562
Formula
CAS
Exp.
Calc.
NF3
nitrogen trifluoride
NF3
7783-54-2
-132.1(0.1)
-134.5
PF3
trifluorophosphane
PF3
7783-55-3
-958.2(0.5)
-951.7
O3
ozone
O3
10028-15-6
142.7
143.0
F2 O
difluorine monoxide
F2 O
7783-41-7
24.6(0.1)
26.7
ClF3
trifluoro-λ 3 -chlorane
ClF3
7790-91-2
-160.3(2.0)
-161.7
CF2 =CF2
1,1,2,2-tetrafluoroethene
C2 F4
116-14-3
-658.7(0.2)
-672.3
CF3 CN
2,2,2-trifluoroacetonitrile
C2 F3 N
353-85-5
-496.6(1.8)
-500.2
CH3 C≡CH (propyne)
prop-1-yne
C3 H4
74-99-7
184.8(0.2)
185.1
C3 H4 (cyclopropene)
cyclopropene
C3 H4
2781-85-3
277.1(0.1)
284.0
CH3 CH=CH2 (propylene)
prop-1-ene
C3 H6
115-07-1
20.0(0.2)
25.5
C3 H6 (cyclopropane)
cyclopropane
C3 H6
75-19-4
53.3(0.1)
54.1
C3 H8 (propane)
propane
C3 H8
74-98-6
-104.4(0.4)
-104.1
C4 H6 (1,3-butadiene)
buta-1,3-diene
C4 H6
106-99-0
109.8(0.4)
110.8
C4 H6 (cyclobutene)
cyclobutene
C4 H6
822-35-5
156.6(0.1)
162.4
C4 H8 (cyclobutane)
cyclobutane
C4 H8
287-23-0
28.3(0.4)
28.3
C4 H8 (isobutene)
2-methylprop-1-ene
C4 H8
115-11-7
-17.0(0.2)
-16.9
C4 H10 (butane)
butane
C4 H10
106-97-8
-126.0(0.6)
-125.2
C6 H6 (benzene)
benzene
C6 H6
71-43-2
82.8(0.2)
83.3
Compound
IUPAC name
563
Formula
CAS
Exp.
Calc.
CH2 F2
difluoromethane
CH2 F2
75-10-5
-451.9(0.8)
-451.3
CHF3
fluoroform
CHF3
75-46-7
-695.7(1.8)
-696.5
CH2 Cl2
dichloromethane
CH2 Cl2
75-09-2
-95.4(0.1)
-93.0
CHCl3
chloroform
CHCl3
67-66-3
-103.0(0.3)
-101.1
CH3 NH2 (methylamine)
methanamine
CH5 N
74-89-5
-22.7(0.3)
-19.7
CH3 CN (acetonitrile)
acetonitrile
C2 H3 N
75-05-8
71.2(6.0)
72.5
CH3 NO2 (nitromethane)
nitromethane
CH3 NO2
75-52-5
-76.2(3.1)
-78.2
CH3 ONO (methyl nitrite)
methyl nitrite
CH3 NO2
624-91-9
-65.5(1.4)
-67.6
HCOOCH3 (methyl formate)
methyl formate
C2 H4 O2
107-31-3
-353.8(3.4)
-361.2
C2 H4 NH (aziridine)
aziridine
C2 H5 N
145379-92-6
124.9(1.7)
127.4
(CN)2 (cyanogen)
oxalonitrile
C2 N2
460-19-5
307.8(1.3)
304.1
(CH3 )2 NH (dimethylamine)
N-methylmethanamine
C2 H7 N
124-40-3
-18.6(0.2)
-16.0
CH2 =C=O (ketene)
ethenone
C2 H2 O
463-51-4
-47.6(0.1)
-49.2
C2 H4 O (oxirane)
oxirane
C2 H4 O
75-21-8
-52.6(0.1)
-54.4
HCOCHO (glyoxal)
oxaldehyde
C2 H2 O2
107-22-2
-212.0(0.1)
-216.8
CH3 CH2 OH (ethanol)
ethanol
C2 H6 O
64-17-5
-235.0(0.1)
-234.4
CH3 OCH3 (dimethyl ether)
methoxymethane
C2 H6 O
115-10-6
-184.1
-185.3
C2 H4 S (thiirane)
thiirane
C2 H4 S
420-12-2
82.1(0.2)
74.6
564
Compound
IUPAC name
Formula
CAS
Exp.
Calc.
(CH3 )2 SO (dimethyl sulfoxide)
methylsulfinylmethane
C2 H6 OS
67-68-5
-151.1(0.5)
-148.7
C2 H5 SH (ethanethiol)
ethanethiol
C2 H6 S
75-08-1
-46.2(0.2)
-47.3
CH3 SCH3 (dimethyl sulfide)
methylsulfanylmethane
C2 H6 S
75-18-3
-37.3(0.1)
-39.2
CH2 =CHF (vinyl fluoride)
fluoroethene
C2 H3 F
75-02-5
-138.9(0.1)
-141.8
C2 H5 Cl (ethyl chloride)
chloroethane
C2 H5 Cl
75-00-3
-112.2(0.1)
-110.6
CH2 =CHCl (vinyl chloride)
chloroethene
C2 H3 Cl
75-01-4
32.8(5.0)
22.0
CH2 =CHCN (acrylonitrile)
prop-2-enenitrile
C3 H3 N
107-13-1
180.6(0.1)
185.2
CH3 COCH3 (acetone)
propan-2-one
C3 H6 O
67-64-1
-216.8(0.7)
-216.6
CH3 COOH (acetic acid)
acetic acid
C2 H4 O2
64-19-7
-432.4(0.2)
-430.7
CH3 COF (acetyl fluoride)
acetyl fluoride
C2 H3 FO
557-99-3
-442.2(0.1)
-438.3
CH3 COCl (acetyl chloride)
acetyl chloride
C2 H3 ClO
75-36-5
-242.9(0.4)
-238.5
CH3 CH2 CH2 Cl (propyl chloride)
1-chloropropane
C3 H7 Cl
540-54-5
-132.2(0.7)
-131.7
(CH)2 CHOH (isopropanol)
propan-2-ol
C3 H8 O
67-63-0
-272.5(0.3)
-272.7
C2 H5 OCH3 (methyl ethyl ether)
methoxyethane
C3 H8 O
540-67-0
-216.4(0.1)
-219.2
(CH3 )3 N (trimethylamine)
N,N-dimethylmethanamine
C3 H9 N
75-50-3
-23.9(0.3)
-25.7
C4 H4 O (furan)
furan
C4 H4 O
110-00-9
-34.8(0.1)
-34.6
C4 H4 S (thiophene)
thiophene
C4 H4 S
110-02-1
115.1(0.3)
110.6
C4 H5 N (pyrrole)
1H-pyrrole
C4 H5 N
109-97-7
108.3(0.1)
108.2
565
Compound
IUPAC name
Formula
CAS
Exp.
Calc.
C5 H5 N (pyridine)
pyridine
C5 H5 N
110-86-1
140.4(0.1)
138.9
H2 O
molecular hydrogen
H2
1333-74-0
0.0
-1.4
SH
λ 1 -sulfane
HS
13940-21-1
142.9(0.3)
142.6
CH=CH2 (2 A′ ,Cs )
ethene radical
C2 H3
2669-89-8
299.6(3.3)
293.9
CH2 OH (2 A,C1 )
hydroxymethanide
CH3 O
-17.2(3.3)
-17.7
CH3 CH2 O (2 A′′ ,Cs )
ethyloxidanyl
C2 H5 O
-15.5(3.3)
-19.2
CH3 CH2 (2 A′ ,Cs )
ethyl radical
C2 H5
2025-56-1
120.9(1.7)
119.6
NO2
nitrogen dioxide
NO2
10102-44-0
33.1(0.1)
29.3
CH2 =CH-C(CH3 )=CH2 (isoprene)
2-methylbuta-1,3-diene
C5 H8
78-79-5
75.6(0.2)
75.8
C5 H10 (cyclopentane)
cyclopentane
C5 H10
287-92-3
-76.8(0.3)
-75.4
C5 H12 (n-pentane)
pentane
C5 H12
109-66-0
-146.8(0.1)
-146.4
C6 H8 (1,3-cyclohexadiene)
cyclohexa-1,3-diene
C6 H8
592-57-4
106.2(0.1)
108.2
C6 H8 (1,4-cyclohexadiene)
cyclohexa-1,4-diene
C6 H8
628-41-1
106.1(2.5)
109.0
C6 H12 (cyclohexane)
cyclohexane
C6 H12
110-82-7
-123.4(0.1)
-121.1
C6 H14 (n-hexane)
hexane
C6 H14
110-54-3
-166.9
-167.7
C6 H5 CH3 (toluene)
toluene
C7 H8
108-88-3
50.3(0.2)
49.9
C7 H16 (n-heptane)
heptane
C7 H16
142-82-5
-187.7(0.1)
-189.1
C8 H8 (1,3,5,7-cyclooctatetraene)
cyclooctatetraene
C8 H8
629-20-9
297.1(1.2)
298.4
Compound
IUPAC name
566
Formula
CAS
Exp.
Calc.
C8 H18 (n-octane)
octane
C8 H18
111-65-9
-208.7(0.1)
-210.4
C10 H8 (naphthalene)
naphthalene
C10 H8
91-20-3
150.5(0.2)
144.7
C10 H8 (azulene)
azulene
C10 H8
275-51-4
286.0(5.3)
292.5
CH3 COOCH3 (methyl acetate)
methyl acetate
C3 H6 O2
79-20-9
-412.2(0.7)
-411.7
C6 H5 NH2 (aniline)
aniline
C6 H7 N
62-53-3
87.1(0.3)
87.4
C6 H5 OH (phenol)
phenol
C6 H6 O
108-95-2
-96.4(0.1)
-92.3
CH2 =CH-O-CH=CH2 (divinyl ether)
ethenoxyethene
C4 H6 O
109-93-3
-13.9(0.2)
-11.8
C4 H8 O (tetrahydrofuran)
oxolane
C4 H8 O
109-99-9
-184.1(0.1)
-181.8
C5 H8 O (cyclopentanone)
cyclopentanone
C5 H8 O
120-92-3
-192.6(1.0)
-193.1
C4 H4 N2 (pyrimidine)
pyrimidine
C4 H4 N2
289-95-2
195.7(0.1)
185.3
(CH3 )2 SO2 (dimethyl sulfone)
methylsulfonylmethane
C2 H6 O2 S
67-71-0
-373.2(0.1)
-371.2
C6 H5 Cl (chlorobenzene)
chlorobenzene
C6 H5 Cl
108-90-7
51.5(0.5)
50.0
NC-CH2 CH2 -CN (succinonitrile)
butanedinitrile
C4 H4 N2
110-61-2
209.7(0.1)
210.3
C4 H4 N2 (pyrazine)
pyrazine
C4 H4 N2
290-37-9
196.1(0.1)
203.7
(CH3 CO)2 O (acetic anhydride)
acetyl acetate
C4 H6 O3
108-24-7
-574.0(1.8)
-577.6
C4 H6 S (2,5-dihydrothiophene)
2,5-dihydrothiophene
C4 H6 S
1708-32-3
87.0(0.1)
82.3
CH3 -CO-CH2 CH3 (methyl ethyl ketone)
butan-2-one
C4 H8 O
78-93-3
-238.8(0.2)
-238.4
(CH3 )2 CH-CHO (isobutyraldehyde)
2-methylpropanal
C4 H8 O
78-84-2
-215.8(0.1)
-214.2
567
Compound
IUPAC name
Formula
CAS
Exp.
Calc.
C4 H8 O2 (1,4-dioxane)
1,4-dioxane
C4 H8 O2
123-91-1
-315.5(0.4)
-290.9
C4 H8 S (tetrahydrothiophene)
thiolane
C4 H8 S
110-01-0
-34.0(0.3)
-33.9
CH3 CH2 CH2 CH2 Cl (n-butyl chloride)
1-chlorobutane
C4 H9 Cl
109-69-3
-152.8(3.7)
-152.7
C4 H8 NH (pyrrolidine)
pyrrolidine
C4 H9 N
123-75-1
-3.5(0.1)
-1.9
CH3 CH2 OCH2 CH3 (diethyl ether)
ethoxyethane
C4 H10 O
60-29-7
-251.8(0.7)
-253.0
C5 H10 O (tetrahydropyran)
oxane
C5 H10 O
142-68-7
-222.8(1.0)
-222.2
C2 H5 COC 2H5 (diethyl ketone)
pentan-3-one
C5 H10 O
96-22-0
-257.9(0.1)
-260.2
C5 H10 S (tetrahydrothiopyran)
thiane
C5 H10 S
1613-51-0
-63.5(0.2)
-64.8
C5 H10 NH (piperidine)
piperidine
C5 H11 N
110-89-4
-48.0(1.0)
-47.5
C6 H4 F2 (1,3-difluorobenzene)
1,3-difluorobenzene
C6 H4 F2
372-18-9
-309.5(0.5)
-305.9
C6 H4 F2 (1,4-difluorobenzene)
1,4-difluorobenzene
C6 H4 F2
540-36-3
-306.9(0.4)
-302.5
C6 H5 F (fluorobenzene)
fluorobenzene
C6 H5 F
462-06-6
-116.2(0.3)
-112.8
(CH3 )2 CHOCH(CH3 )2 (diisopropyl ether)
2-propan-2-yloxypropane
C6 H14 O
108-20-3
-319.3(0.1)
-321.9
SF6
sulfur hexafluoride
SF6
2551-62-4
-1220.5
-1219.1
P4
white phosphor
P4
12185-10-3
58.9(0.1)
61.1
SO3
sulfur trioxide
SO3
7446-11-9
-395.7(0.1)
-387.7
Scl2
sulfur dichloride
SCl2
10545-99-0
-17.6
-14.1
POCl3
phosphorus(V) oxychloride
Cl3 OP
39380-77-3
-559.2(0.8)
-549.8
Compound
IUPAC name
568
Formula
CAS
Exp.
Calc.
Pcl5
pentachlorophosphorane
PCl5
10026-13-8
-367.6(8.5)
-347.9
SO2 Cl2
sulfuryl dichloride
Cl2 O2 S
7791-25-5
-359.4(5.3)
-345.7
Pcl3
trichlorophosphane
PCl3
7719-12-2
-287.8(1.0)
-277.1
S2 Cl2
disulfur dichloride
Cl2 S2
10025-67-9
-16.7(0.1)
-22.8
SiCl2 (1 A1 )
dichlorosilylene
SiCl2
13569-32-9
-168.6(3.3)
-168.6
CF3 Cl
chloro(trifluoro)methane
CClF3
75-72-9
-706.9(2.2)
-709.0
C2 F6
1,1,1,2,2,2-hexafluoroethane
C2 F6
76-16-4
-1343.9(0.6) -1344.8
CF3 CN
trifluoromethyl radical
CF3
2264-21-3
AlF
aluminium monofluoride
AlF
ClNO2
nitryl chloride
NaF
sodium fluoride
ClFO3
-471.3(8.0)
-471.7
-265.7(3.3)
-275.2
ClNO2
13444-90-1
12.4(0.3)
9.0
NaF
7681-49-4
-290.4(0.1)
-291.0
perchloryl fluoride
ClFO3
7616-94-6
-22.6(1.4)
-4.2
N2 O3
N-oxonitramide
N2 O3
10544-73-7
83.8(1.9)
79.6
N2 O4
dinitrogen tetroxide
N2 O4
10544-72-6
9.6(1.0)
3.4
C6 F6
1,2,3,4,5,6-hexafluorobenzene
C6 F6
392-56-3
-956.1(0.8)
-953.5
COCl2
carbonyl dichloride
COCl2
75-44-5
-219.6(0.8)
-221.8
ClCN
carbononitridic chloride
CNCl
506-77-4
136.5(2.8)
130.8
MgCl2
magnesium dichloride
MgCl2
7786-30-3
-392.5(0.1)
-401.8
Compound
IUPAC name
569
Formula
CAS
Exp.
Calc.
CF3 Br
bromo(trifluoro)methane
CBrF3
75-63-8
-648.9(0.7)
-650.2
Ccl3 Br
bromo trichloro methane
CBrCl3
75-62-7
-40.2(1.5)
-47.8
C2 H3 Br
bromoethene
C2 H3 Br
593-60-2
78.8(0.4)
73.1
C2 H5 Br
bromoethane
C2 H5 Br
74-96-4
-62.8(1.0)
-63.2
C3 H7 Br
2-bromopropane
C3 H7 Br
75-26-3
-98.3(1.4)
-97.6
C6 H5 Br
bromobenzene
C6 H5 Br
108-86-1
104.9(0.6)
100.0
C6 H13 Br
1-bromohexane
C6 H13 Br
111-25-1
-145.8(4.3)
-149.3
C3 H6 Br2
1,2-dibromopropane
C3 H6 Br2
78-75-1
-72.0(0.7)
-75.8
CHF2 Br
bromodifluoromethane
CHBrF2
1511-62-2
-426.1(2.3)
-423.3
References
(1) Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys 2005, 123, 124107.
(2) Ochterski, J. W. Thermochemistry in Gaussian. Gaussian, Inc.: Pitssburg PA, 2000.
(3) O’Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R.
J. Cheminf. 2011, 3, 33.
(4) Frisch, M. J. et al. GaussianâĹij09 Revision D.01. 2009; Gaussian Inc. Wallingford CT 2009.
(5) Chase, Jr., M. W.; Davies, C. A.; Downey, Jr., J. R.; Frurip, D. J.; McDonald, R. A.;
Syverud, A. N. NIST JANAF THERMOCHEMICAL TABLES 1985 Version 1.0; 1985.
(6) Bagchi, S.; Mondal, B.; Ghosh, D.; Das, A. K. Mol. Phys. 2010, 108, 1–11.
(7) Duchowicz, P. R.; Cobos, C. J. J. Phys. Chem. A. 2008, 112, 6198–6204.
(8) Olin, Å.; Noläng, B.; Öhman, L.-O.; Osadchii, E.; Rosën, E. Chemical Thermodynamics
of Selenium; Elsevier Science, Amsterdam, 2005; p 894, Chemical Thermodynamics Series
Volume 7 (2005): Chemical Thermodynamics of Selenium.
(9) Rowley, R. L.; Wilding, W. V.; Oscarson, J. L.; Yang, Y.; Giles, N. F. Data Compilation of
Pure Chemical Properties (Design Institute for Physical Properties; American Institute for
Chemical Engineering: New York, 2012.
(10) Yaws, C. L. Yaws’ Critical Property Data for Chemical Engineers and Chemists; Knovel:
http://www.knovel.com, 2012a.
(11) Lide, D. R. CRC Handbook of Chemistry and Physics 90th edition; CRC Press: Cleveland,
Ohio, 2009.
(12) Yaws, C. L. Yaws’ Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals; Knovel: http://www.knovel.com, 2009.
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