Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
SUPPORTING INFORMATION
Dependence of pKa on Solute Cavity for Diprotic and Triprotic Acids
Tae Bum Lee and Michael L. McKee*
Department of Chemistry and Biochemistry, Auburn University, Auburn,
Alabama 36849
[email protected]
S1
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Table S1.
Point Group, DFT Method, Cavity Model, Total Energies
(hartrees), Zero-point Energies (kcal/mol) with number of
Imaginary Frequencies in Parentheses, Thermal Corrections
(kcal/mol), Entropies (cal/mol·K), and Free energy of Solvation
(kcal/mol)
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3-
PGa
DFT
Cavity
Model
SCF Energy
ZPEb
(NIF)
TCc
Sd
Solvation
Free Energye
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
-263.79277
-264.57336
-265.12195
-263.79277
-264.57336
-265.12195
-263.79277
-264.57336
-265.12195
-263.79277
-264.57336
-265.12195
-263.79277
-264.57336
-265.12195
-263.52597
-264.30257
-264.84861
-263.52597
-264.30257
-264.84861
-263.52597
-264.30257
-264.84861
-263.52597
-264.30257
-264.84861
-263.52597
-264.30257
-264.84861
-263.82022
-264.59765
-265.14436
-263.82022
-264.59765
-265.14436
-263.82022
-264.59765
8.20(0)
16.28(0)
24.77(0)
8.20(0)
16.28(0)
24.77(0)
8.20(0)
16.28(0)
24.77(0)
8.20(0)
16.28(0)
24.77(0)
8.20(0)
16.28(0)
24.77(0)
7.77(0)
15.67(0)
24.01(0)
7.77(0)
15.67(0)
24.01(0)
7.77(0)
15.67(0)
24.01(0)
7.77(0)
15.67(0)
24.01(0)
7.77(0)
15.67(0)
24.01(0)
7.75(0)
15.62(0)
23.96(0)
7.75(0)
15.62(0)
23.96(0)
7.75(0)
15.62(0)
2.62
2.82
2.92
2.62
2.82
2.92
2.62
2.82
2.92
2.62
2.82
2.92
2.62
2.82
2.92
2.66
2.86
2.96
2.66
2.86
2.96
2.66
2.86
2.96
2.66
2.86
2.96
2.66
2.86
2.96
2.66
2.87
2.96
2.66
2.87
2.96
2.66
2.87
59.07
63.70
62.91
59.07
63.70
62.91
59.07
63.70
62.91
59.07
63.70
62.91
59.07
63.70
62.91
59.32
63.98
63.15
59.32
63.98
63.15
59.32
63.98
63.15
59.32
63.98
63.15
59.32
63.98
63.15
59.32
64.01
63.16
59.32
64.01
63.16
59.32
64.01
-264.00
-244.44
-63.63
-3.83
-255.08
-70.20
-12.01
-262.91
-73.01
-13.02
-246.01
-64.99
-255.86
-68.48
-8.53
-6.21
-241.50
-62.59
-3.43
-251.73
-68.79
-11.66
-258.57
-70.86
-12.42
-242.96
-63.91
-252.26
-66.85
-7.94
-5.45
-242.42
-62.89
-3.47
-252.79
-69.12
-11.69
-259.87
S2
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
CO32HCO3H2CO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32-
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
D3h
Cs
C2v
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klmat
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
-265.14436
-263.82022
-264.59765
-265.14436
-263.82022
-264.59765
-265.14436
-263.76479
-264.54603
-265.09311
-263.76479
-264.54603
-265.09311
-263.76479
-264.54603
-265.09311
-263.76479
-264.54603
-265.09311
-263.76479
-264.54603
-265.09311
-623.89243
-624.64482
-625.17435
-623.89243
-624.64482
-625.17435
-623.89243
-624.64482
-625.17435
-623.89243
-624.64482
-625.17435
-623.89243
-624.64482
-625.17435
-623.49623
-624.24488
-624.77117
-623.49623
-624.24488
-624.77117
-623.49623
-624.24488
-624.77117
-623.49624
S3
23.96(0)
7.75(0)
15.62(0)
23.96(0)
7.75(0)
15.62(0)
23.96(0)
8.63(0)
16.78(0)
25.25(0)
8.63(0)
16.78(0)
25.25(0)
8.63(0)
16.78(0)
25.25(0)
8.63(0)
16.78(0)
25.25(0)
8.63(0)
16.78(0)
25.25(0)
5.80(0)
12.81(0)
20.07(0)
5.80(0)
12.81(0)
20.07(0)
5.80(0)
12.81(0)
20.07(0)
5.80(0)
12.81(0)
20.07(0)
5.80(0)
12.81(0)
20.07(0)
5.48(0)
12.28(0)
19.30(0)
5.48(0)
12.28(0)
19.30(0)
5.48(0)
12.29(0)
19.30(0)
5.48(0)
2.96
2.66
2.87
2.96
2.66
2.87
2.96
2.59
2.78
2.89
2.59
2.78
2.89
2.59
2.78
2.89
2.59
2.78
2.89
2.59
2.78
2.89
2.95
3.46
3.72
2.95
3.46
3.72
2.95
3.46
3.72
2.95
3.46
3.72
2.95
3.46
3.72
3.02
3.53
3.82
3.02
3.53
3.82
3.02
3.53
3.82
3.02
63.16
59.32
64.01
63.16
59.32
64.01
63.16
58.91
63.46
62.72
58.91
63.46
62.72
58.91
63.46
62.72
58.91
63.46
62.72
58.91
63.46
62.72
63.78
69.17
70.97
63.78
69.15
70.97
63.78
69.17
70.97
63.78
69.16
70.97
63.78
69.16
70.97
64.21
69.63
71.77
64.21
69.65
71.77
64.21
69.63
71.77
64.21
-71.36
-12.54
-243.91
-64.22
-253.45
-67.29
-8.03
-5.49
-248.54
-65.15
-4.33
-259.86
-71.75
-12.61
-269.03
-75.38
-14.07
-250.18
-66.61
-261.00
-70.45
-9.09
-231.27
-59.68
-4.27
-224.11
-56.26
-3.80
-246.74
-68.20
-12.91
-232.65
-60.74
-6.18
-238.03
-65.49
-9.83
-228.12
-58.50
-3.67
-221.46
-55.37
-3.24
-242.13
-65.77
-11.57
-229.40
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO32HSO3H2SO3
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
C3V
C1
Cs
Td
Cs
C2
Td
Cs
C2
Td
Cs
C2
Td
Cs
C2
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klmat
Klamt
Klmat
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
-624.24488
-624.77117
-623.49624
-624.24488
-624.77117
-623.95859
-624.70848
-625.23572
-623.95859
-624.70848
-625.23572
-623.95859
-624.70848
-625.23572
-623.95859
-624.70848
-625.23572
-623.95859
-624.70848
-625.23572
-623.84443
-624.59720
-625.12652
-623.84443
-624.59719
-625.12652
-623.84443
-624.59719
-625.12652
-623.84443
-624.59719
-625.12652
-623.84443
-624.59719
-625.12652
-699.18733
-699.91122
-700.41831
-699.18733
-699.91122
-700.41831
-699.18733
-699.91122
-700.41831
-699.18733
-699.91122
-700.41832
S4
12.29(0)
19.30(0)
5.48(0)
12.29(0)
19.30(0)
5.45(0)
12.23(0)
19.24(0)
5.45(0)
12.25(0)
19.24(0)
5.45(0)
12.23(0)
19.24(0)
5.45(0)
12.23(0)
19.24(0)
5.45(0)
12.23(0)
19.24(0)
6.17(0)
13.34(0)
20.61(0)
6.17(0)
13.35(0)
20.61(0)
6.17(0)
13.31(0)
20.61(0)
6.17(0)
13.29(0)
20.61(0)
6.17(0)
13.29(0)
20.61(0)
9.25(0)
16.52(0)
24.17(0)
9.25(0)
16.52(0)
24.17(0)
9.25(0)
16.52(0)
24.17(0)
9.25(0)
16.52(0)
24.17(0)
3.53
3.82
3.02
3.53
3.82
3.03
3.54
3.83
3.03
3.53
3.83
3.03
3.55
3.83
3.03
3.55
3.83
3.03
3.55
3.83
2.89
3.34
3.63
2.89
3.33
3.63
2.89
3.35
3.63
2.89
3.37
3.63
2.89
3.37
3.63
3.18
3.78
3.89
3.18
3.78
3.89
3.18
3.78
3.89
3.18
3.78
3.89
69.63
71.77
64.21
69.63
71.77
64.24
69.72
71.84
64.24
69.62
71.84
64.24
69.76
71.84
64.24
69.77
71.84
64.24
69.77
71.84
63.43
68.34
70.27
63.43
68.28
70.27
63.43
68.46
70.27
63.43
68.65
70.27
63.43
68.65
70.27
63.72
73.59
71.40
63.72
73.59
71.40
63.72
73.59
71.40
63.72
73.59
71.41
-59.52
-5.48
-234.21
-63.78
-9.02
-229.12
-58.84
-3.72
-222.26
-55.54
-3.24
-243.53
-66.37
-11.71
-230.44
-59.82
-5.52
-235.37
-63.22
-9.10
-235.74
-61.76
-4.99
-227.79
-57.67
-4.23
-253.21
-71.15
-13.75
-237.30
-62.96
-6.91
-242.98
-67.58
-10.55
-225.59
-59.49
-5.93
-233.95
-66.76
-15.76
-241.52
-68.38
-16.09
-227.73
-61.28
-8.93
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4H2SO4
SO42HSO4-
Td
Cs
C2
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
C1
C1
Td
Cs
C2
Td
Cs
C2
Td
Cs
C2
Td
Cs
C2
Td
Cs
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
-699.18733
-699.91122
-700.41832
-698.71636
-699.43954
-699.94622
-698.71636
-699.43954
-699.94622
-698.71636
-699.43954
-699.94622
-698.71636
-699.43954
-699.94622
-698.71636
-699.43954
-699.94622
-699.25677
-699.98084
-700.48822
-699.25677
-699.98084
-700.48822
-699.25677
-699.98084
-700.48822
-699.25677
-699.98084
-700.48822
-699.25677
-699.98084
-700.48822
-699.14473
-699.86492
-700.36830
-699.14473
-699.86492
-700.36830
-699.14473
-699.86492
-700.36830
-699.14473
-699.86492
-700.36830
-699.14473
-699.86492
S5
9.25(0)
16.52(0)
24.17(0)
8.80(0)
15.76(0)
23.28(0)
8.80(0)
15.76(0)
23.28(0)
8.80(0)
15.76(0)
23.28(0)
8.79(0)
15.76(0)
23.28(0)
8.79(0)
15.76(0)
23.28(0)
8.77(0)
15.72(0)
23.23(0)
8.77(0)
15.72(0)
23.23(0)
8.77(0)
15.72(0)
23.23(0)
8.76(0)
15.72(0)
23.23(0)
8.76(0)
15.72(0)
23.23(0)
9.74(0)
17.06(0)
24.71(0)
9.74(0)
17.07(0)
24.71(0)
9.74(0)
17.07(0)
24.71(0)
9.74(0)
17.07(0)
24.70(0)
9.74(0)
17.07(0)
3.18
3.78
3.89
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.27
3.95
4.00
3.11
3.71
3.83
3.11
3.70
3.83
3.11
3.70
3.83
3.11
3.70
3.83
3.11
3.70
63.72
73.59
71.41
64.23
77.85
72.06
64.23
77.85
72.06
64.23
77.85
72.06
64.24
77.78
72.06
64.24
77.78
72.06
64.25
77.40
72.09
64.25
77.40
72.09
64.25
77.40
72.09
64.25
77.39
72.09
64.25
77.39
72.09
63.33
73.59
71.02
63.33
73.25
71.02
63.33
73.25
71.02
63.33
73.25
71.02
63.33
73.25
-234.08
-65.92
-12.76
-223.72
-58.03
-5.11
-231.80
-65.44
-14.78
-238.49
-66.61
-14.94
-225.75
-59.74
-8.01
-231.56
-64.31
-11.63
-224.50
-58.30
-5.15
-232.67
-65.69
-14.81
-239.65
-67.11
-15.06
-226.55
-60.07
-8.05
-232.51
-64.66
-11.70
-228.41
-61.04
-6.91
-237.07
-68.51
-16.92
-245.88
-70.95
-17.70
-230.67
-62.95
-10.00
-237.17
-67.63
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2SO4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42-
C2
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
-
Cs
C2h
D2d
Cs
C2h
BVP86
BVP86
BVP86
BVP86
BVP86
Klamt
Klamt
SMD
SMD
SMD
HC2O4
H2C2O4
C2O42HC2O4H2C2O4
-700.36830
-377.24423
-377.95099
-378.48315
-377.24423
-377.95099
-378.48315
-377.24423
-377.95099
-378.48315
-377.24423
-377.95099
-378.48315
-377.24423
-377.95099
-378.48315
-376.86088
-377.56577
-378.09449
-376.86088
-377.56577
-378.09449
-376.86088
-377.56577
-378.09449
-376.86088
-377.56577
-378.09449
-376.86088
-377.56577
-378.09449
-377.28170
-377.98765
-378.51710
-377.28170
-377.98765
-378.51710
-377.28170
-377.98765
-378.51710
24.70(0)
14.40(0)
22.14(0)
30.58(0)
14.40(0)
22.14(0)
30.58(0)
14.40(0)
22.14(0)
30.58(0)
14.40(0)
22.14(0)
30.58(0)
14.40(0)
22.14(0)
30.58(0)
13.77(0)
21.26(0)
29.57(0)
13.77(0)
21.26(0)
29.57(0)
13.77(0)
21.26(0)
29.57(0)
13.77(0)
21.26(0)
29.57(0)
13.77(0)
21.26(0)
29.57(0)
13.74(0)
21.21(0)
29.49(0)
13.74(0)
21.21(0)
29.49(0)
13.74(0)
21.21(0)
29.49(0)
3.83
3.81
4.07
4.11
3.81
4.07
4.11
3.81
4.07
4.11
3.81
4.07
4.11
3.81
4.07
4.11
3.88
4.14
4.18
3.88
4.14
4.18
3.88
4.14
4.18
3.88
4.14
4.18
3.88
4.14
4.18
3.88
4.14
4.19
3.88
4.14
4.19
3.88
4.14
4.19
71.02
71.46
76.16
76.95
71.46
76.16
76.95
71.46
76.16
76.95
71.46
76.16
76.95
71.46
76.16
76.95
71.92
76.57
77.43
71.92
76.57
77.37
71.92
76.57
77.43
71.92
76.56
77.44
71.92
76.56
77.44
71.87
76.56
78.50
71.87
76.56
78.50
71.87
76.56
78.50
-13.80
-213.35
-58.86
-5.58
-222.80
-66.67
-13.98
-228.01
-69.93
-19.35
-214.92
-60.52
-7.51
-221.86
-64.28
-11.00
-211.00
-57.59
-4.73
-219.99
-65.12
-13.79
-224.24
-67.02
-17.15
-212.45
-59.21
-7.11
-218.99
-62.41
-10.03
-211.94
-57.92
-4.79
-221.08
-65.48
-13.82
-225.61
-67.60
-17.34
-377.28170
-377.98765
-378.51710
-377.28170
-377.98765
-378.51710
13.74(0)
21.21(0)
29.49(0)
13.74(0)
21.21(0)
29.49(0)
3.88
4.14
4.19
3.88
4.14
4.19
71.88
76.56
78.50
71.88
76.56
78.50
-213.43
-59.37
-7.18
-220.20
-62.83
-10.26
S6
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C2O42HC2O4H2C2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4-
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
D2d
Cs
C2h
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
-377.20607
-377.91051
-378.44201
-377.20607
-377.91051
-378.44201
-377.20607
-377.91051
-378.44201
-377.20607
-377.91051
-378.44201
-377.20607
-377.91051
-378.44201
-416.58947
-417.30938
-417.82894
-416.58947
-417.30938
-417.82894
-416.58947
-417.30938
-417.82894
-416.58947
-417.30938
-417.82894
-416.58947
-417.30938
-417.82894
-416.14727
-416.86818
-417.38260
-416.14727
-416.86818
-417.38260
-416.14727
-416.86818
-417.38260
-416.14727
-416.86818
-417.38259
-416.14727
-416.86818
-417.38259
-416.62523
-417.34714
S7
14.97(0)
22.78(0)
31.24(0)
14.97(0)
22.78(0)
31.24(0)
14.97(0)
22.78(0)
31.24(0)
14.97(0)
22.78(0)
31.24(0)
14.97(0)
22.78(0)
31.24(0)
31.72(0)
39.14(0)
48.53(0)
31.72(0)
39.14(0)
48.53(0)
31.72(0)
39.14(0)
48.53(0)
31.72(0)
39.14(0)
48.52(0)
31.72(0)
39.14(0)
48.52(0)
30.59(0)
37.11(0)
47.00(0)
30.59(0)
37.11(0)
47.00(0)
30.59(0)
37.11(0)
47.00(0)
30.59(0)
37.11(0)
46.99(0)
30.59(0)
37.11(0)
46.99(0)
30.54(0)
37.03(0)
3.78
4.05
4.06
3.78
4.05
4.06
3.78
4.05
4.06
3.78
4.05
4.06
3.78
4.05
4.06
4.70
4.52
4.79
4.70
4.52
4.79
4.70
4.52
4.79
4.70
4.52
4.79
4.70
4.52
4.79
4.77
4.64
4.82
4.77
4.64
4.82
4.77
4.64
4.82
4.77
4.64
4.82
4.77
4.64
4.82
4.78
4.66
71.35
76.38
75.55
71.35
76.38
75.55
71.35
76.38
75.55
71.35
76.38
75.55
71.35
76.38
75.55
85.68
81.77
84.09
85.68
81.77
84.09
85.68
81.77
84.09
85.68
81.77
84.09
85.68
81.77
84.09
84.77
82.21
83.18
84.77
82.21
83.18
84.77
82.21
83.18
84.77
82.21
83.20
84.77
82.21
83.20
85.11
82.27
-216.45
-60.57
-6.04
-226.33
-68.60
-14.99
-232.72
-72.34
-20.54
-218.09
-62.34
-8.49
-225.79
-66.25
-11.99
-200.81
-51.76
-6.01
-212.69
-57.38
-14.34
-217.24
-63.02
-19.40
-202.87
-53.73
-8.68
-211.68
-56.74
-12.36
-198.33
-50.61
-5.09
-209.80
-56.20
-14.29
-213.25
-59.88
-17.05
-200.30
-52.27
-7.73
-208.63
-54.76
-11.22
-199.18
-50.92
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
C3H2O42HC3H2O4H2C3H2O4
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32-
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
Cs
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
-417.86235
-416.62523
-417.34714
-417.86235
-416.62523
-417.34714
-417.86235
-416.62523
-417.34714
-417.86235
-416.62523
-417.34714
-417.86235
-416.54713
-417.26899
-417.78425
-416.54713
-417.26899
-417.78425
-416.54713
-417.26899
-417.78425
-416.54713
-417.26899
-417.78426
-416.54713
-417.26899
-417.78426
-567.76830
-568.51148
-569.04709
-567.76830
-568.51148
-569.04710
-567.76830
-568.51148
-569.04709
-567.76830
-568.51148
-569.04709
-567.76830
-568.51148
-569.04709
-567.36540
-568.10375
-568.63581
-567.36540
S8
46.94(0)
30.54(0)
37.03(0)
46.94(0)
30.54(0)
37.03(0)
46.94(0)
30.54(0)
37.03(0)
46.94(0)
30.54(0)
37.03(0)
46.94(0)
32.67(0)
39.91(0)
49.41(0)
32.67(0)
39.91(0)
49.41(0)
32.67(0)
39.91(0)
49.41(0)
32.67(0)
39.91(0)
49.39(0)
32.67(0)
39.91(0)
49.39(0)
11.76(0)
19.69(0)
26.88(0)
11.76(0)
19.69(0)
26.87(0)
11.76(0)
19.69(0)
26.88(0)
11.76(0)
19.69(0)
26.88(0)
11.76(0)
19.69(0)
26.88(0)
11.08(0)
18.87(0)
25.95(0)
11.08(0)
4.82
4.78
4.66
4.82
4.78
4.66
4.82
4.78
4.66
4.82
4.78
4.66
4.82
4.63
4.41
4.77
4.63
4.41
4.77
4.63
4.41
4.77
4.63
4.41
4.77
4.63
4.41
4.77
2.97
3.33
3.86
2.97
3.33
3.87
2.97
3.33
3.86
2.97
3.33
3.86
2.97
3.33
3.86
3.05
3.41
3.92
3.05
83.28
85.11
82.27
83.28
85.11
82.27
83.28
85.04
82.27
83.30
85.04
82.27
83.30
84.23
80.71
84.68
84.23
80.71
84.68
84.23
80.71
84.68
84.23
80.71
84.28
84.23
80.71
84.28
64.05
68.34
72.13
64.05
68.34
72.24
64.05
68.34
72.13
64.05
68.34
72.13
64.05
68.34
72.13
64.51
68.80
72.51
64.51
-5.17
-210.80
-56.45
-14.30
-214.53
-60.48
-17.27
-201.18
-52.60
-7.82
-209.72
-55.24
-11.35
-204.43
-53.05
-6.40
-216.97
-58.63
-15.49
-222.75
-64.33
-20.47
-206.64
-54.94
-9.14
-216.43
-58.24
-13.21
-229.09
-62.26
-6.97
-229.25
-63.34
-9.63
-246.09
-72.91
-17.87
-230.67
-63.90
-9.37
-237.27
-66.37
-11.36
-225.81
-60.66
-5.94
-226.02
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
HPO32H2PO3H3PO3
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
C3v
C1
C1
Cs
Cs
Cs
Cs
Cs
Cs
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
-568.10375
-568.63580
-567.36540
-568.10375
-568.63581
-567.36540
-568.10375
-568.63581
-567.36540
-568.10375
-568.63581
-567.81452
-568.55388
-569.08690
-567.81452
-568.55388
-569.08690
-567.81452
-568.55388
-569.08690
-567.81452
-568.55388
-569.08690
-567.81452
-568.55388
-569.08690
-567.72507
-568.46950
-569.00509
-567.72507
-568.46951
-569.00509
-567.72507
-568.46951
-569.00509
-567.72507
-568.46950
-569.00509
-567.72507
-568.46950
-569.00509
-626.14461
-626.85928
-627.40046
-626.14461
-626.85928
-627.40046
S9
18.87(0)
25.95(0)
11.08(0)
18.87(0)
25.95(0)
11.08(0)
18.87(0)
25.95(0)
11.08(0)
18.87(0)
25.95(0)
11.10(0)
18.87(0)
25.97(0)
11.10(0)
18.87(0)
25.95(0)
11.10(0)
18.87(0)
25.97(0)
11.10(0)
18.87(0)
25.97(0)
11.10(0)
18.87(0)
25.97(0)
12.25(0)
20.24(0)
27.35(0)
12.25(0)
20.27(0)
27.40(0)
12.25(0)
20.27(0)
27.35(0)
12.25(0)
20.24(0)
27.35(0)
12.25(0)
20.24(0)
27.35(0)
24.49(0)
30.23(0)
38.47(0)
24.49(0)
30.23(0)
38.47(0)
3.41
3.92
3.05
3.41
3.92
3.05
3.41
3.92
3.05
3.41
3.92
3.05
3.40
3.91
3.05
3.40
3.92
3.05
3.40
3.91
3.05
3.40
3.91
3.05
3.40
3.91
2.92
3.27
3.85
2.92
3.27
3.80
2.92
3.27
3.85
2.92
3.27
3.85
2.92
3.27
3.85
3.78
3.96
4.30
3.78
3.96
4.30
68.80
72.56
64.51
68.80
72.51
64.51
68.80
72.51
64.51
68.80
72.51
64.48
68.79
72.35
64.48
68.78
72.49
64.48
68.78
72.35
64.48
68.79
72.35
64.48
68.79
72.35
63.78
67.97
72.31
63.78
67.98
71.72
63.78
67.98
72.31
63.78
67.97
72.31
63.78
67.97
72.31
75.05
75.09
77.84
75.05
75.09
77.84
-62.02
-9.30
-241.07
-70.17
-16.12
-227.25
-62.20
-8.75
-233.02
-64.21
-10.03
-226.85
-61.05
-6.05
-227.02
-62.32
-9.35
-242.53
-70.84
-16.34
-228.33
-62.61
-8.86
-234.28
-64.78
-10.19
-233.34
-64.22
-7.55
-233.19
-64.98
-10.34
-252.39
-76.18
-19.21
-235.05
-65.99
-10.49
-242.65
-69.05
-12.49
-205.74
-55.55
-3.15
-213.93
-60.97
-9.47
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2S-
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
-626.14461
-626.85928
-627.40046
-626.14461
-626.85928
-627.40046
-626.14461
-626.85928
-627.40046
-625.70638
-626.41382
-626.95678
-625.70638
-626.41382
-626.95678
-625.70638
-626.41382
-626.95678
-625.70638
-626.41382
-626.95678
-625.70638
-626.41382
-626.95678
-626.19650
-626.90427
-627.44808
-626.19650
-626.90427
-627.44808
-626.19650
-626.90427
-627.44808
-626.19650
-626.90427
-627.44808
-626.19650
-626.90427
-627.44808
-626.09557
-626.80919
-627.35164
-626.09557
-626.80919
-627.35164
-626.09557
-626.80919
S10
24.49(0)
30.23(0)
38.47(0)
24.49(0)
30.23(0)
38.47(0)
24.49(0)
30.23(0)
38.47(0)
23.62(0)
29.15(0)
37.32(0)
23.62(0)
29.15(0)
37.32(0)
23.62(0)
29.15(0)
37.32(0)
23.62(0)
29.15(0)
37.32(0)
23.62(0)
29.15(0)
37.32(0)
23.59(0)
29.11(0)
37.27(0)
23.59(0)
29.11(0)
37.27(0)
23.59(0)
29.11(0)
37.27(0)
23.59(0)
29.11(0)
37.27(0)
23.59(0)
29.11(0)
37.27(0)
25.26(0)
31.28(0)
39.34(0)
25.26(0)
31.28(0)
39.34(0)
25.26(0)
31.28(0)
3.78
3.96
4.30
3.78
3.96
4.30
3.78
3.96
4.30
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.85
4.18
4.35
3.72
3.86
4.28
3.72
3.86
4.28
3.72
3.86
75.05
75.09
77.84
75.05
75.09
77.84
75.05
75.09
77.84
75.73
76.67
78.08
75.73
76.67
78.08
75.73
76.67
78.08
75.73
76.67
78.08
75.73
76.67
78.08
75.80
76.69
78.14
75.80
76.69
78.14
75.80
76.69
78.14
75.80
76.69
78.14
75.80
76.69
78.14
74.63
74.57
78.36
74.63
74.57
78.36
74.63
74.57
-215.98
-63.85
-12.17
-204.30
-56.25
-5.34
-205.52
-59.95
-7.89
-203.75
-58.00
-1.70
-211.80
-63.72
-9.73
-213.27
-66.18
-11.09
-202.24
-59.18
-4.80
-203.30
-62.36
-7.46
-204.39
-58.36
-1.73
-212.50
-64.09
-9.70
-214.11
-66.74
-11.18
-202.89
-59.53
-4.82
-203.99
-62.81
-7.49
-209.73
-57.56
-2.64
-218.27
-62.93
-9.10
-221.11
-66.32
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
C2H2O2S2HC2H2O2SH2C2H2O2S
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42-
C1
Cs
Cs
C1
Cs
Cs
C1
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
-627.35164
-626.09557
-626.80919
-627.35164
-626.09557
-626.80919
-627.35164
-454.69350
-455.40920
-455.92464
-454.69350
-455.40920
-455.92464
-454.69350
-455.40920
-455.92464
-454.69350
-455.40920
-455.92464
-454.69350
-455.40920
-455.92464
-454.20573
-454.92030
-455.43110
-454.20573
-454.92030
-455.43110
-454.20573
-454.92030
-455.43110
-454.20573
-454.92030
-455.43110
-454.20573
-454.92030
-455.43110
-454.73231
-455.44797
-455.95959
-454.73231
-455.44797
-455.95959
-454.73231
-455.44797
-455.95959
-454.73231
S11
39.34(0)
25.26(0)
31.28(0)
39.34(0)
25.26(0)
31.28(0)
39.34(0)
34.84(0)
42.50(0)
52.22(0)
34.84(0)
42.50(0)
52.22(0)
34.84(0)
42.50(0)
52.22(0)
34.84(0)
42.50(0)
52.22(0)
34.84(0)
42.50(0)
52.22(0)
33.55(0)
40.45(0)
50.46(0)
33.55(0)
40.45(0)
50.46(0)
33.55(0)
40.45(0)
50.46(0)
33.55(0)
40.45(0)
50.46(0)
33.55(0)
40.45(0)
50.46(0)
33.51(0)
40.36(0)
50.39(0)
33.51(0)
40.36(0)
50.39(0)
33.51(0)
40.36(0)
50.39(0)
33.51(0)
4.28
3.72
3.86
4.28
3.72
3.86
4.28
5.22
4.88
5.12
5.22
4.88
5.12
5.22
4.88
5.12
5.22
4.88
5.12
5.22
4.88
5.12
5.34
5.01
5.22
5.34
5.01
5.22
5.34
5.01
5.22
5.34
5.01
5.22
5.34
5.01
5.22
5.34
5.02
5.22
5.34
5.02
5.22
5.34
5.02
5.22
5.34
78.36
74.63
74.57
78.36
74.63
74.57
78.36
89.23
83.71
85.67
89.23
83.71
85.67
89.23
83.71
85.67
89.23
83.71
85.67
89.23
83.71
85.67
90.10
84.41
86.46
90.10
84.41
86.46
90.10
84.41
86.46
90.10
84.41
86.46
90.10
84.41
86.46
90.12
84.40
86.40
90.12
84.40
86.40
90.12
84.40
86.40
90.12
-11.25
-208.25
-58.38
-4.50
-209.89
-62.14
-8.57
-193.67
-49.92
-5.21
-204.54
-53.98
-12.01
-209.21
-60.55
-18.96
-195.72
-51.23
-7.34
-204.31
-54.30
-11.10
-191.26
-48.50
-4.36
-201.67
-52.73
-11.67
-205.18
-57.49
-16.79
-193.17
-49.81
-6.54
-201.28
-52.48
-10.22
-191.95
-48.83
-3.25
-202.48
-53.01
-11.71
-206.32
-58.16
-17.00
-193.88
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
f
HC4H2O4H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
f
C4H2O42f
HC4H2O4f
H2C4H2O4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
f
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
-455.44797
-455.95959
-454.73231
-455.44797
-455.95959
-454.64572
-455.36428
-455.87459
-454.64572
-455.36428
-455.87459
-454.64572
-455.36428
-455.87459
-454.64572
-455.36428
-455.87459
-454.64572
-455.36428
-455.87459
-511.31958
-511.99740
-512.51258
-511.31958
-511.99740
-512.51258
-511.31958
-511.99740
-512.51258
-511.31958
-511.99740
-512.51258
-511.31958
-511.99740
-512.51258
-510.75819
-511.43550
-511.94703
-510.75819
-511.43550
-511.94703
-510.75819
-511.43550
-511.94703
-510.75819
-511.43550
-511.94703
S12
40.36(0)
50.39(0)
33.51(0)
40.36(0)
50.39(0)
35.86(0)
42.95(0)
53.06(0)
35.86(0)
42.95(0)
53.06(0)
35.86(0)
42.95(0)
53.06(0)
35.86(0)
42.95(0)
53.06(0)
35.86(0)
42.95(0)
53.06(0)
60.04(0)
67.95(0)
77.46(0)
60.04(0)
67.95(0)
77.46(0)
60.04(0)
67.95(0)
77.46(0)
60.04(0)
67.95(0)
77.46(0)
60.04(0)
67.95(0)
77.46(0)
57.98(0)
64.51(0)
75.03(0)
57.98(0)
64.51(0)
75.03(0)
57.98(0)
64.51(0)
75.03(0)
57.98(0)
64.51(0)
75.03(0)
5.02
5.22
5.34
5.02
5.22
5.17
4.85
5.11
5.17
4.85
5.11
5.17
4.85
5.11
5.17
4.85
5.11
5.17
4.85
5.11
6.19
5.99
6.36
6.19
5.99
6.36
6.19
5.99
6.36
6.19
5.99
6.36
6.19
5.99
6.36
6.30
6.27
6.44
6.30
6.27
6.44
6.30
6.27
6.44
6.30
6.27
6.44
84.40
86.40
90.12
84.40
86.40
88.47
83.43
85.80
88.47
83.43
85.80
88.47
83.43
85.80
88.47
83.43
85.80
88.47
83.43
85.80
96.24
93.33
96.68
96.24
93.33
96.68
96.24
93.33
96.68
96.24
93.33
96.68
96.24
93.33
96.68
96.90
97.00
97.16
96.90
97.00
97.16
96.90
97.00
97.16
96.90
97.00
97.16
-50.14
-6.61
-202.23
-52.97
-10.36
-197.63
-51.63
-5.80
-208.90
-55.09
-12.81
-214.97
-62.34
-19.99
-199.75
-52.42
-7.99
-209.36
-55.61
-11.75
-177.96
-50.09
-9.66
-193.69
-62.19
-24.53
-194.77
-62.26
-23.87
-180.79
-52.52
-13.65
-191.89
-60.06
-19.63
-175.66
-48.74
-6.32
-190.95
-61.25
-23.85
-190.35
-58.89
-21.44
-179.34
-51.12
-11.68
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C4H5NO42HC4H5NO4H2C4H5NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4-
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
-510.75819
-511.43550
-511.94703
-511.36030
-512.03865
-512.55110
-511.36030
-512.03865
-512.55110
-511.36030
-512.03865
-512.55110
-511.36030
-512.03865
-512.55110
-511.36030
-512.03865
-512.55110
-511.26718
-511.26096
-512.45762
-511.26718
-511.26096
-512.45762
-511.26718
-511.26096
-512.45762
-511.26718
-511.26096
-512.45762
-511.26718
-511.26096
-512.45762
57.98(0)
64.51(0)
75.03(0)
57.89(0)
64.48(0)
74.95(0)
57.89(0)
64.48(0)
74.95(0)
57.89(0)
64.48(0)
74.95(0)
57.89(0)
64.48(0)
74.95(0)
57.89(0)
64.48(0)
74.95(0)
61.72(0)
86.50(0)
79.16(0)
61.72(0)
86.50(0)
79.16(0)
61.72(0)
86.50(0)
79.16(0)
61.72(0)
86.50(0)
79.16(0)
61.72(0)
69.72(0)
79.16(0)
6.30
6.27
6.44
6.31
6.26
6.45
6.31
6.26
6.45
6.31
6.26
6.45
6.31
6.26
6.45
6.31
6.26
6.45
6.09
6.76
6.28
6.09
6.76
6.28
6.09
6.76
6.28
6.09
6.76
6.28
6.09
6.76
6.28
96.90
97.00
97.16
97.01
96.94
97.22
97.01
96.94
97.22
97.01
96.94
97.22
97.01
96.94
97.22
97.01
96.94
97.22
95.49
98.96
96.17
95.49
98.96
96.17
95.49
98.96
96.17
95.49
98.96
96.17
95.49
98.96
96.17
-550.63401
-551.31529
-551.83209
-550.63401
-551.31529
-551.83209
-550.63401
-551.31529
-551.83209
-550.63401
-551.31529
-551.83209
-550.63401
-551.31529
77.22(0)
84.72(0)
94.70(0)
77.22(0)
84.72(0)
94.70(0)
77.22(0)
84.72(0)
94.70(0)
77.22(0)
84.72(0)
94.70(0)
77.22(0)
84.72(0)
6.95
6.90
7.15
6.95
6.90
7.15
6.95
6.90
7.15
6.95
6.90
7.15
6.95
6.90
101.50
99.42
101.51
101.48
99.42
101.51
101.48
99.42
101.51
101.48
99.43
101.51
101.48
99.43
S13
-188.50
-57.81
-18.11
-176.49
-49.14
-6.43
-191.87
-61.09
-23.73
-191.50
-59.58
-21.65
-179.49
-51.51
-9.56
-189.57
-58.32
-18.23
-182.76
-50.68
-10.77
-198.27
-62.13
-26.22
-200.65
-60.68
-25.11
-184.65
-53.57
-13.85
-196.70
-60.80
-21.02
-174.92
-48.63
-6.66
-190.50
-59.89
-20.16
-190.62
-58.97
-19.08
-177.61
-51.65
-10.69
-189.73
-58.62
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
C5H7NO42HC5H7NO4H2C5H7NO4
Fe(CO)42-
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Cs
C1
Cs
Td
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
-551.83209
-550.01612
-550.69556
-551.20871
-550.01612
-550.69556
-551.20871
-550.01612
-550.69556
-551.20871
-550.01612
-550.69556
-551.20871
-550.01612
-550.69556
-551.20871
-550.67512
-551.35567
-551.86969
-550.67512
-551.35567
-551.86969
-550.67512
-551.35567
-551.86969
-550.67512
-551.35567
-551.86969
-550.67512
-551.35567
-551.86969
-550.57799
-551.22543
-551.77530
-550.57799
-551.22543
-551.77530
-550.57799
-551.22543
-551.77530
-550.57799
-551.22543
-551.77530
-550.57799
-551.22543
-551.77530
-1717.31851
S14
94.70(0)
74.64(0)
81.20(0)
91.72(0)
74.64(0)
81.20(0)
91.72(0)
74.64(0)
81.20(0)
91.72(0)
74.64(0)
81.20(0)
91.72(0)
74.64(0)
81.20(0)
91.72(0)
74.55(0)
81.10(0)
91.64(0)
74.55(0)
81.10(0)
91.64(0)
74.55(0)
81.10(0)
91.64(0)
74.55(0)
81.10(0)
91.64(0)
74.55(0)
81.10(0)
91.64(0)
79.45(0)
87.64(0)
96.85(0)
79.45(0)
87.64(0)
96.85(0)
79.45(0)
87.64(0)
96.85(0)
79.45(0)
87.64(0)
96.85(0)
79.45(0)
87.64(0)
96.85(0)
19.60(0)
7.15
7.07
7.11
7.26
7.07
7.11
7.26
7.07
7.11
7.26
7.07
7.11
7.26
7.07
7.11
7.26
7.07
7.13
7.27
7.07
7.13
7.27
7.07
7.13
7.27
7.07
7.13
7.27
7.07
7.13
7.27
6.76
6.99
7.00
6.76
6.99
7.00
6.76
6.99
7.00
6.76
6.99
7.00
6.76
6.99
7.00
6.54
101.51
102.10
100.75
102.13
102.10
100.75
102.13
102.10
100.75
102.13
102.10
100.75
102.13
102.10
100.75
102.13
102.10
100.93
102.22
102.10
100.93
102.22
102.10
100.93
102.22
102.10
100.93
102.22
102.10
100.93
102.22
99.69
101.18
100.27
99.69
101.18
100.27
99.69
101.18
100.27
99.69
101.18
100.27
99.69
101.18
100.27
95.44
-18.26
-171.95
-47.17
-3.82
-187.42
-58.46
-19.48
-186.03
-55.63
-16.61
-174.51
-49.87
-7.07
-185.82
-56.34
-16.63
-172.71
-47.53
-3.72
-188.17
-58.65
-19.35
-187.48
-56.29
-16.85
-175.34
-50.25
-7.14
-186.98
-56.86
-16.72
-179.41
-61.92
-7.67
-196.07
-78.94
-21.81
-197.50
-77.08
-20.32
-182.33
-65.47
-10.87
-195.59
-76.12
-19.48
-171.07
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
-1718.02018
-1718.53458
-1717.31851
-1718.02018
-1718.53458
-1717.31851
-1718.02018
-1718.53458
-1717.31851
-1718.02018
-1718.53458
-1716.65700
-1717.34756
-1717.85016
-1716.65700
-1717.34756
-1717.85016
-1716.65700
-1717.34756
-1717.85016
-1716.65700
-1717.34756
-1717.85016
-1717.62208
-1718.31416
-1718.81793
-1717.62208
-1718.31416
-1718.81793
-1717.62208
-1718.31416
-1718.81793
-1717.62208
-1718.31416
-1718.81793
-1717.03509
-1717.74905
-1718.27641
-1717.03509
-1717.74905
-1718.27641
-1717.03509
-1717.74905
-1718.27641
-1717.03509
-1717.74905
-1718.27641
S15
25.12(0)
30.96(0)
19.60(0)
25.12(0)
30.96(0)
19.60(0)
25.12(0)
30.96(0)
19.60(0)
25.12(0)
30.96(0)
18.99(0)
24.50(0)
30.17(0)
18.99(0)
24.50(0)
30.17(0)
18.99(0)
24.50(0)
30.17(0)
18.99(0)
24.50(0)
30.17(0)
19.00(0)
24.50(0)
30.21(0)
19.00(0)
24.50(0)
30.21(0)
19.00(0)
24.50(0)
30.21(0)
19.00(0)
24.50(0)
30.21(0)
20.11(0)
25.27(0)
30.97(0)
20.11(0)
25.27(0)
30.97(0)
20.11(0)
25.27(0)
30.97(0)
20.11(0)
25.27(0)
30.97(0)
6.71
6.85
6.54
6.71
6.85
6.54
6.71
6.85
6.54
6.71
6.85
6.66
6.82
6.94
6.66
6.82
6.94
6.66
6.82
6.94
6.66
6.82
6.94
6.65
6.80
6.92
6.65
6.80
6.92
6.65
6.80
6.92
6.65
6.80
6.92
6.46
6.74
6.98
6.46
6.74
6.98
6.46
6.74
6.98
6.46
6.74
6.98
97.67
98.33
95.44
97.67
98.33
95.44
97.67
98.33
95.44
97.67
98.33
96.88
98.73
99.21
96.88
98.73
99.21
96.88
98.73
99.21
96.88
98.73
99.21
96.67
98.53
99.06
96.67
98.53
99.06
96.67
98.53
99.06
96.67
98.53
99.06
95.10
97.93
99.20
95.10
97.93
99.20
95.10
97.93
99.20
95.10
97.93
99.20
-33.92
8.18
-173.68
-36.87
5.88
-176.58
-37.99
-2.19
-170.42
-34.46
7.93
-170.59
-33.48
8.66
-173.40
-36.64
6.49
-175.97
-37.12
0.01
-170.25
-34.03
8.26
-170.67
-33.64
8.65
-173.68
-36.78
6.49
-177.02
-37.38
-0.07
-169.38
-34.17
8.26
-174.87
-34.90
7.47
-177.37
-37.73
5.53
-182.12
-39.26
-2.45
-174.24
-35.40
7.31
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
Fe(CO)42HFe(CO)4H2Fe(CO)4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4-
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
Td
C3v
C2v
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
M05
M05
M05
M05
M05
M05
M05
M05
M05
M05
M05
M05
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
-1717.04526
-1717.74609
-1718.25634
-1717.04526
-1717.74609
-1718.25634
-1717.04526
-1717.74609
-1718.25634
-1717.04526
-1717.74609
-1718.25634
-454.71679
-455.38647
-455.92879
-454.71679
-455.38647
-455.92879
-454.71679
-455.38647
-455.92879
-454.71679
-455.38647
-455.92879
-454.71679
-455.38647
-455.92879
-454.22689
-454.89753
-455.43332
-454.22689
-454.89753
-455.43332
-454.22689
-454.89753
-455.43332
-454.22689
-454.89753
-455.43332
-454.22689
-454.89753
-455.43332
-454.75367
-455.42518
-455.96185
-454.75367
-455.42518
S16
19.63(0)
24.85(0)
30.44(0)
19.63(0)
24.85(0)
30.44(0)
19.63(0)
24.85(0)
30.44(0)
19.63(0)
24.85(0)
30.44(0)
35.18(0)
43.09(0)
51.76(0)
35.18(0)
43.09(0)
51.76(0)
35.18(0)
43.09(0)
51.76(0)
35.18(0)
43.09(0)
51.76(0)
35.18(0)
43.09(0)
51.76(0)
33.87(0)
41.54(0)
50.11(0)
33.87(0)
41.54(0)
50.11(0)
33.87(0)
41.54(0)
50.11(0)
33.87(0)
41.54(0)
50.11(0)
33.87(0)
41.54(0)
50.11(0)
33.83(0)
41.49(0)
50.04(0)
33.83(0)
41.49(0)
6.62
6.89
7.04
6.62
6.89
7.04
6.62
6.89
7.04
6.62
6.89
7.04
5.20
5.42
5.44
5.20
5.42
5.44
5.20
5.42
5.44
5.20
5.42
5.44
5.20
5.42
5.44
5.34
5.57
5.53
5.34
5.57
5.53
5.34
5.57
5.53
5.34
5.57
5.53
5.34
5.57
5.53
5.33
5.57
5.53
5.33
5.57
97.35
99.52
99.92
97.35
99.52
99.92
97.35
99.52
99.92
97.35
99.52
99.92
86.48
89.58
86.98
86.48
89.58
86.98
86.48
89.58
86.98
86.48
89.58
86.98
86.48
89.58
86.98
87.93
91.36
87.51
87.93
91.36
87.51
87.93
91.36
87.51
87.93
91.36
87.51
87.93
91.36
87.51
87.88
91.30
87.54
87.88
91.30
-171.44
-34.04
8.16
-174.33
-36.98
5.83
-178.02
-38.30
-1.59
-171.17
-34.56
7.86
-186.21
-55.40
-2.79
-196.75
-65.19
-12.52
-201.58
-68.64
-17.05
-187.92
-57.79
-5.67
-196.16
-63.32
-10.21
-184.00
-52.70
-1.30
-194.01
-62.27
-12.45
-197.77
-63.99
-14.76
-185.65
-55.00
-3.68
-193.43
-60.12
-9.27
-184.79
-53.04
-1.37
-194.92
-62.66
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
g
H2C4H2O4
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
g
C4H2O42g
HC4H2O4g
H2C4H2O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42g
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2h
C1
C2h
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
-455.96185
-454.75367
-455.42518
-455.96185
-454.75367
-455.42518
-455.96185
-454.75367
-455.42518
-455.96185
-454.67230
-455.33862
-455.87984
-454.67230
-455.33862
-455.87984
-454.67230
-455.33862
-455.87984
-454.67230
-455.33862
-455.87984
-454.67230
-455.33862
-455.87984
-455.94110
-456.63686
-457.15912
-455.94110
-456.63686
-457.15912
-455.94110
-456.63686
-457.15912
-455.94110
-456.63686
-457.15912
-455.94110
-456.63686
-457.15912
-455.44070
-456.13699
-456.65369
-455.44070
-456.13699
-456.65369
-455.44070
S17
50.04(0)
33.83(0)
41.49(0)
50.04(0)
33.83(0)
41.49(0)
50.04(0)
33.83(0)
41.49(0)
50.04(0)
36.24(0)
44.32(0)
52.86(0)
36.24(0)
44.32(0)
52.86(0)
36.24(0)
44.32(0)
52.86(0)
36.24(0)
44.32(0)
52.86(0)
36.24(0)
44.32(0)
52.86(0)
49.48(0)
56.95(0)
66.75(0)
49.48(0)
56.95(0)
66.75(0)
49.48(0)
56.95(0)
66.75(0)
49.48(0)
56.95(0)
66.75(0)
49.48(0)
56.95(0)
66.75(0)
47.84(0)
54.59(0)
64.67(0)
47.84(0)
54.59(0)
64.67(0)
47.84(0)
5.53
5.33
5.57
5.53
5.33
5.57
5.53
5.33
5.57
5.53
5.10
5.30
5.37
5.10
5.30
5.37
5.10
5.30
5.37
5.10
5.30
5.37
5.10
5.30
5.37
5.56
5.19
5.50
5.56
5.19
5.50
5.56
5.19
5.50
5.56
5.19
5.50
5.56
5.19
5.50
5.65
5.31
5.58
5.65
5.31
5.58
5.65
87.54
87.88
91.30
87.54
87.88
91.30
87.54
87.88
91.30
87.54
85.30
88.29
86.45
85.30
88.29
86.45
85.30
88.29
86.45
85.30
88.29
86.45
85.30
88.29
86.45
91.14
86.04
88.54
91.14
86.04
88.54
91.14
86.04
88.54
91.14
86.04
88.54
91.14
86.04
88.54
91.25
86.61
89.11
91.21
86.61
89.11
91.25
-12.47
-198.98
-64.66
-14.96
-186.46
-55.36
-4.87
-194.49
-60.65
-9.41
-188.87
-58.11
-3.12
-199.78
-67.99
-13.62
-206.04
-72.80
-17.98
-190.65
-60.41
-6.16
-199.76
-66.51
-10.96
-185.66
-51.01
-5.23
-198.61
-57.18
-14.16
-201.91
-61.43
-17.34
-188.31
-53.19
-7.98
-197.92
-57.47
-13.44
-183.35
-49.39
-4.46
-195.77
-55.80
-14.28
-197.95
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
C4H4O42HC4H4O4H2C4H4O4
a
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
C2
C1
C1
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
UFF
UFF
UFF
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
SMD
SMD
SMD
-456.13699
-456.65369
-455.44070
-456.13699
-456.65369
-455.44070
-456.13699
-456.65369
-455.97579
-456.67304
-457.19050
-455.97579
-456.67304
-457.19050
-455.97579
-456.67304
-457.19050
-455.97579
-456.67304
-457.19050
-455.97579
-456.67304
-457.19050
-455.89443
-456.59208
-457.11074
-455.89443
-456.59208
-457.11074
-455.89443
-456.59208
-457.11074
-455.89443
-456.59208
-457.11074
-455.89443
-456.59208
-457.11074
b
54.59(0)
64.67(0)
47.84(0)
54.59(0)
64.67(0)
47.84(0)
54.59(0)
64.67(0)
47.79(0)
54.53(0)
64.62(0)
47.79(0)
54.53(0)
64.62(0)
47.79(0)
54.53(0)
64.62(0)
47.79(0)
54.53(0)
64.62(0)
47.79(0)
54.53(0)
64.62(0)
50.74(0)
58.13(0)
68.05(0)
50.74(0)
58.13(0)
68.05(0)
50.74(0)
58.13(0)
68.05(0)
50.74(0)
58.13(0)
68.05(0)
50.74(0)
58.13(0)
68.05(0)
5.31
5.58
5.65
5.31
5.58
5.65
5.31
5.58
5.66
5.32
5.58
5.66
5.32
5.58
5.66
5.32
5.58
5.66
5.32
5.58
5.66
5.32
5.58
5.50
5.08
5.45
5.50
5.08
5.45
5.50
5.08
5.45
5.50
5.08
5.45
5.50
5.08
5.45
86.61
89.11
91.25
86.61
89.11
91.25
86.61
89.11
91.29
86.64
89.10
91.29
86.64
89.10
91.29
86.64
89.10
91.29
86.64
89.10
91.29
86.64
89.10
90.83
85.26
88.25
90.83
85.26
88.25
90.83
85.26
88.25
90.83
85.26
88.25
90.83
85.26
88.25
-58.33
-15.50
-186.04
-51.51
-7.80
-194.89
-55.36
-12.47
-184.16
-49.72
-4.60
-196.73
-56.08
-14.33
-199.21
-59.01
-13.05
-186.90
-51.87
-7.92
-196.01
-55.88
-12.63
-188.96
-52.48
-5.53
-202.46
-58.69
-15.12
-207.14
-63.54
-17.52
-191.77
-54.71
-8.96
-202.39
-59.22
-14.25
Point group. Zero-point energies and number of imaginary frequencies.
d
e
Thermal corrections to 298K. Entropies. Free energy of solvation is the
sum of energy difference between gaseous and aqueous state and total nonelectrostatic contribution. A correction factor of 1.89 kcal/mol should be
added to the calculated values to account for the change of state from 1
mol/atm (24.47 L at 298 K in gas phase) to 1 mol/L (aqueous phase).
f
g
Maleic acid (D).
Fumaric acid (N).
c
S18
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Table S2. Point Group, DFT Method, Cavity Model, Total Energies (hartrees),
Zero-point Energies (kcal/mol) with number of Imaginary
Frequencies in Parentheses, Thermal Corrections (kcal/mol),
Entropies (cal/mol·K), and Free energy of Solvation (kcal/mol)
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4-
PGa
DFT
Cavity
Model
SCF Energy
ZPEb
(NIF)
TCc
Sd
Solvation
Free Energye
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
-642.04528
-643.02988
-643.07253
-643.80998
-644.34250
-642.04528
-643.02988
-643.07253
-643.80998
-644.34250
-642.04528
-643.02988
-643.07253
-643.80998
-644.34250
-642.04528
-643.02988
-643.07252
-643.80998
-644.34250
-642.04528
-643.02988
-643.07252
-643.80998
-644.34250
-641.56233
-642.54807
-642.59608
-643.32928
-643.85834
-641.56233
-642.54807
-642.59608
-643.32928
-643.85834
-641.56233
-642.54807
-642.59608
-643.32928
8.58(0)
15.80(0)
15.48(0)
23.16(0)
30.29(0)
8.58(0)
15.80(0)
15.48(0)
23.16(0)
30.29(0)
8.58(0)
15.80(0)
15.48(0)
23.16(0)
30.29(0)
8.58(0)
15.80(0)
15.48(0)
23.16(0)
30.28(0)
8.58(0)
15.80(0)
15.48(0)
23.16(0)
30.28(0)
8.18(0)
15.18(0)
14.81(0)
22.29(0)
29.34(0)
8.18(0)
15.18(0)
14.81(0)
22.29(0)
29.34(0)
8.18(0)
15.18(0)
14.81(0)
22.29(0)
3.30
3.75
3.83
4.13
4.53
3.30
3.75
3.83
4.13
4.53
3.30
3.75
3.83
4.13
4.53
3.30
3.75
3.83
4.12
4.53
3.30
3.75
3.83
4.12
4.53
3.38
3.81
3.92
4.23
4.62
3.38
3.81
3.92
4.23
4.62
3.38
3.81
3.92
4.23
64.56
72.13
72.72
74.57
77.15
64.56
72.13
72.72
74.57
77.15
64.56
72.13
72.72
74.57
77.15
64.56
72.14
72.73
74.55
77.18
64.56
72.14
72.73
74.55
77.18
65.07
72.52
73.24
75.25
77.76
65.07
72.52
73.24
75.25
77.76
65.07
72.52
73.24
75.25
-526.28
-234.69
-226.04
-62.83
-8.37
-528.89
-232.24
-225.06
-64.07
-12.65
-567.94
-258.16
-244.82
-75.30
-21.27
-529.03
-236.97
-228.09
-65.33
-12.01
-549.64
-246.90
-235.61
-68.51
-15.09
-525.44
-233.07
-222.93
-61.39
-7.71
-528.01
-230.60
-222.15
-62.72
-12.29
-565.84
-255.25
-240.10
-72.43
S19
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42-
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
-643.85834
-641.56234
-642.54807
-642.59608
-643.32928
-643.85834
-641.56234
-642.54807
-642.59608
-643.32928
-643.85834
-642.09631
-643.08032
-643.12402
-643.85816
-644.38812
-642.09631
-643.08032
-643.12402
-643.85816
-644.38812
-642.09631
-643.08032
-643.12402
-643.85816
-644.38812
-642.09631
-643.08032
-643.12402
-643.85816
-644.38812
-642.09631
-643.08032
-643.12402
-643.85816
-644.38812
-642.02662
-643.00157
-643.03359
-643.77085
-644.30171
-642.02662
-643.00157
-643.03359
29.34(0)
8.18(0)
15.18(0)
14.81(0)
22.29(0)
29.34(0)
8.18(0)
15.18(0)
14.81(0)
22.29(0)
29.34(0)
8.17(0)
15.14(0)
14.79(0)
22.27(0)
29.31(0)
8.17(0)
15.14(0)
14.79(0)
22.27(0)
29.31(0)
8.17(0)
15.14(0)
14.79(0)
22.27(0)
29.31(0)
8.17(0)
15.14(0)
14.79(0)
22.27(0)
29.31(0)
8.17(0)
15.14(0)
14.79(0)
22.27(0)
29.31(0)
8.91(0)
16.20(0)
15.93(0)
23.67(0)
30.67(0)
8.91(0)
16.20(0)
15.93(0)
4.62
3.38
3.81
3.92
4.23
4.62
3.38
3.81
3.92
4.23
4.62
3.38
3.82
3.92
4.23
4.62
3.38
3.82
3.92
4.23
4.62
3.38
3.82
3.92
4.23
4.62
3.38
3.82
3.92
4.23
4.62
3.38
3.82
3.92
4.23
4.62
3.24
3.71
3.78
4.05
4.51
3.24
3.71
3.78
77.76
65.07
72.52
73.24
75.21
77.76
65.07
72.52
73.24
75.21
77.76
65.07
72.57
73.24
75.20
77.73
65.07
72.57
73.24
75.20
77.73
65.07
72.57
73.24
75.20
77.73
65.07
72.56
73.24
75.24
77.72
65.07
72.56
73.24
75.24
77.72
64.22
71.94
72.53
74.07
77.15
64.22
71.94
72.53
-19.62
-528.09
-235.19
-224.78
-63.51
-11.24
-548.08
-244.57
-231.58
-66.16
-13.73
-525.21
-233.13
-223.90
-61.81
-7.82
-527.80
-230.66
-223.02
-63.03
-12.35
-565.59
-255.40
-241.43
-73.10
-19.85
-527.87
-235.27
-225.80
-63.76
-11.37
-547.91
-244.71
-232.78
-66.76
-13.90
-527.03
-236.24
-229.86
-64.64
-9.39
-529.68
-233.77
-228.56
H2PO4H3PO4
C1
C1
M052X
M052X
UAKS
UAKS
-643.77085
-644.30171
23.67(0)
30.67(0)
4.05
4.51
74.07
77.15
-65.59
-13.55
S20
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
f
PO43HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
PO43g
HPO42HPO42H2PO4H3PO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42g
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
-642.02662
-643.00157
-643.03359
-643.77085
-644.30171
-642.02662
-643.00157
-643.03359
-643.77085
-644.30171
-642.02662
-643.00157
-643.03359
-643.77085
-644.30171
-2536.54836
-2537.55828
-2537.51531
-2538.28696
-2538.81779
-2536.54836
-2537.55828
-2537.51531
-2538.28696
-2538.81779
-2536.54836
-2537.55828
-2537.51531
-2538.28696
-2538.81779
-2536.54836
-2537.55828
-2537.51531
-2538.28696
-2538.81779
-2535.87351
-2536.88970
-2536.84167
-2537.61438
-2538.14256
-2535.87351
-2536.88970
-2536.84167
-2537.61438
-2538.14256
-2535.87351
-2536.88970
S21
8.91(0)
16.20(0)
15.93(0)
23.67(0)
30.67(0)
8.91(0)
16.20(0)
15.93(0)
23.68(0)
30.67(0)
8.91(0)
16.20(0)
15.93(0)
23.68(0)
30.67(0)
6.72(0)
13.64(0)
13.93(0)
21.03(0)
27.72(0)
6.72(0)
13.64(0)
13.93(0)
21.03(0)
27.72(0)
6.72(0)
13.64(0)
13.93(0)
21.03(0)
27.72(0)
6.72(0)
13.64(0)
13.93(0)
21.03(0)
27.72(0)
6.37(0)
13.07(0)
13.39(0)
20.27(0)
27.06(0)
6.37(0)
13.07(0)
13.39(0)
20.27(0)
27.06(0)
6.37(0)
13.07(0)
3.24
3.71
3.78
4.05
4.51
3.24
3.71
3.78
4.05
4.51
3.24
3.71
3.78
4.05
4.51
3.74
4.25
4.15
4.62
5.36
3.74
4.25
4.15
4.62
5.36
3.74
4.25
4.15
4.62
5.36
3.74
4.25
4.15
4.62
5.36
3.84
4.36
4.23
4.72
5.34
3.84
4.36
4.23
4.72
5.34
3.84
4.36
64.22
71.94
72.53
74.07
77.15
64.23
71.94
72.54
74.06
77.14
64.23
71.94
72.54
74.06
77.14
68.69
76.76
76.06
79.11
86.19
68.69
76.76
76.06
79.11
86.19
68.69
76.76
76.06
79.11
86.19
68.70
76.76
76.06
79.12
86.16
69.35
77.48
76.64
79.87
85.04
69.35
77.48
76.64
79.87
85.04
69.35
77.48
-569.56
-260.66
-250.55
-78.07
-22.37
-530.12
-238.67
-232.05
-67.00
-13.16
-550.95
-249.00
-240.44
-70.78
-16.36
-505.10
-222.90
-214.36
-56.83
-5.43
-516.40
-229.90
-222.14
-65.11
-15.66
-543.20
-244.90
-232.08
-68.86
-17.70
-506.90
-224.90
-216.23
-58.82
-8.51
-504.20
-221.20
-211.49
-54.94
-4.27
-514.20
-227.60
-218.81
-63.24
-14.98
-540.70
-241.70
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42H2AsO4H3AsO4
f
AsO43g
HAsO42HAsO42-
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
-2536.84167
-2537.61438
-2538.14256
-2535.87355
-2536.88970
-2536.84167
-2537.61438
-2538.14256
-2536.83066
-2537.84094
-2537.79724
-2538.56651
-2539.09445
-2536.83066
-2537.84094
-2537.79724
-2538.56651
-2539.09445
-2536.83066
-2537.84094
-2537.79724
-2538.56651
-2539.09445
-2536.83066
-2537.84094
-2537.79724
-2538.56651
-2539.09445
-2536.44668
-2537.43643
-2537.40369
-2538.16531
-2538.69550
-2536.44668
-2537.43643
-2537.40369
-2538.16531
-2538.69550
-2536.44668
-2537.43643
-2537.40369
-2538.16531
-2538.69550
-2536.44668
-2537.43643
-2537.40369
S22
13.39(0)
20.27(0)
27.06(0)
6.37(0)
13.07(0)
13.39(0)
20.28(0)
27.06(0)
6.33(0)
13.04(0)
13.35(0)
20.23(0)
26.84(0)
6.33(0)
13.04(0)
13.35(0)
20.23(0)
26.84(0)
6.33(0)
13.04(0)
13.35(0)
20.23(0)
26.84(0)
6.33(0)
13.04(0)
13.34(0)
20.23(0)
26.84(0)
7.24(0)
14.34(0)
14.53(0)
21.77(0)
28.20(0)
7.24(0)
14.34(0)
14.53(0)
21.77(0)
28.20(0)
7.24(0)
14.34(0)
14.53(0)
21.77(0)
28.20(0)
7.24(0)
14.35(0)
14.53(0)
4.23
4.72
5.34
3.85
4.36
4.23
4.72
5.34
3.86
4.36
4.24
4.73
5.43
3.86
4.36
4.24
4.73
5.44
3.86
4.36
4.24
4.73
5.44
3.86
4.36
4.24
4.73
5.43
3.61
4.09
4.03
4.45
5.33
3.61
4.09
4.03
4.45
5.33
3.61
4.09
4.03
4.45
5.33
3.61
4.09
4.03
76.64
79.87
85.04
69.38
77.47
76.64
79.85
85.04
69.43
77.51
76.71
79.92
88.35
69.43
77.51
76.71
79.92
88.49
69.43
77.51
76.71
79.92
88.50
69.43
77.51
76.72
79.91
88.36
67.90
75.68
75.32
77.95
86.92
67.90
75.68
75.32
77.95
86.92
67.90
75.68
75.32
77.95
86.92
67.90
75.68
75.32
-227.06
-65.50
-15.74
-505.80
-223.00
-213.19
-56.82
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-504.0
-221.2
-212.09
-55.31
-4.19
-514.30
-227.70
-219.74
-63.58
-15.07
-540.60
-241.80
-228.36
-66.15
-15.75
-505.50
-223.00
-214.11
-57.20
-7.30
-506.60
-225.20
-219.01
-59.04
-6.31
-518.90
-233.00
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-16.96
-546.30
-248.70
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-72.55
-19.02
-508.50
-227.30
-221.04
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H2AsO4H3AsO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
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-2538.69551
-1244.81570
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-1245.78414
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-1246.71741
-1247.24778
S23
21.76(0)
28.24(0)
6.26(0)
13.33(0)
13.26(0)
20.27(0)
27.39(0)
6.26(0)
13.33(0)
13.26(0)
20.27(0)
27.39(0)
6.26(0)
13.33(0)
13.26(0)
20.27(0)
27.39(0)
6.26(0)
13.33(0)
13.26(0)
20.27(0)
27.39(0)
5.81(0)
12.86(0)
12.77(0)
19.76(0)
26.59(0)/
5.81(0)
12.86(0)
12.77(0)
19.76(0)
26.59(0)
5.81(0)
12.86(0)
12.77(0)
19.76(0)
26.59(0)
5.81(0)
12.86(0)
12.77(0)
19.76(0)
26.59(0)
5.87(0)
12.86(0)
12.78(0)
19.80(0)
26.24(0)
4.45
5.29
3.95
4.46
4.45
4.82
5.01
3.95
4.46
4.45
4.82
5.01
3.95
4.46
4.45
4.82
5.01
3.95
4.46
4.45
4.82
5.01
4.11
4.52
4.52
4.83
5.11
4.11
4.52
4.52
4.83
5.11
4.11
4.52
4.52
4.83
5.11
4.11
4.52
4.52
4.83
5.11
4.08
4.52
4.52
4.80
5.23
77.96
85.91
69.55
78.03
77.81
79.91
80.63
69.55
78.03
77.81
79.91
80.63
69.55
78.03
77.81
79.91
80.63
69.55
78.03
77.81
79.91
80.63
70.59
78.41
78.31
79.96
81.32
70.59
78.41
78.31
79.96
81.32
70.59
78.41
78.31
79.96
81.32
70.59
78.41
78.31
79.96
81.32
70.45
78.41
78.26
79.72
82.18
-61.16
-9.59
-485.45
-216.19
-211.93
-54.48
-1.83
-507.32
-226.81
-222.09
-62.68
-11.45
-519.70
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-53.33
-1.08
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
f
VO43HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
VO43g
HVO42HVO42H2VO4H3VO4
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32g
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
Td
C1
C1
C1
C1
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
-1245.02310
-1245.96247
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-1244.65486
-1245.60439
-1245.62233
-1246.36080
-1246.89071
5.87(0)
12.86(0)
12.78(0)
19.80(0)
26.24(0)
5.87(0)
12.86(0)
12.78(0)
19.80(0)
26.24(0)
5.87(0)
12.86(0)
12.78(0)
19.80(0)
26.24(0)
6.80(0)
13.86(0)
13.75(0)
20.95(0)
27.86(0)
6.80(0)
13.86(0)
13.75(0)
20.95(0)
27.86(0)
6.80(0)
13.86(0)
13.75(0)
20.95(0)
27.86(0)
6.80(0)
13.86(0)
13.75(0)
20.95(0)
27.86(0)
4.08
4.52
4.52
4.80
5.23
4.08
4.52
4.52
4.80
5.23
4.08
4.52
4.52
4.80
5.23
3.79
4.32
4.34
4.64
4.97
3.79
4.32
4.34
4.64
4.97
3.79
4.32
4.34
4.64
4.97
3.79
4.32
4.34
4.64
4.97
70.45
78.41
78.26
79.72
82.18
70.45
78.41
78.26
79.72
82.18
70.45
78.41
78.26
79.72
82.18
68.44
76.99
77.07
78.57
80.27
68.44
76.99
77.07
78.57
80.27
68.44
76.99
77.07
78.57
80.27
68.44
76.99
77.07
78.57
80.27
-471.99272
-472.91285
-472.94381
-473.63940
-474.16500
-471.99272
-472.91285
-472.94381
-473.63940
-474.16500
-471.99272
-472.91285
38.50(0)
47.37(0)
47.26(0)
55.62(0)
63.98(0)
38.50(0)
47.37(0)
47.26(0)
55.62(0)
63.98(0)
38.50(0)
47.37(0)
4.74
4.93
4.93
5.14
5.29
4.74
4.93
4.93
5.14
5.29
4.74
4.93
80.34
81.53
81.51
83.88
84.60
80.34
81.53
81.51
83.88
84.60
80.34
81.53
S24
-503.57
-225.64
-220.72
-62.36
-11.34
-227.69
-514.65
-234.12
-66.18
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-3.80
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-64.14
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-70.22
-18.64
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-58.11
-5.07
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-192.40
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-7.35
-452.28
-202.11
-197.45
-62.84
-20.66
-465.51
-210.31
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3-
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
-472.94381
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-473.67764
S25
47.26(0)
55.62(0)
63.98(0)
38.50(0)
47.37(0)
47.26(0)
55.62(0)
63.98(0)
38.50(0)
47.37(0)
47.26(0)
55.62(0)
63.98(0)
37.21(0)
45.87(0)
45.76(0)
53.92(0)
62.11(0)
37.21(0)
45.87(0)
45.76(0)
53.92(0)
62.11(0)
37.21(0)
45.87(0)
45.76(0)
53.92(0)
62.11(0)
37.21(0)
45.87(0)
45.76(0)
53.92(0)
62.11(0)
37.21(0)
45.87(0)
45.76(0)
53.92(0)
62.11(0)
37.11(0)
45.76(0)
45.67(0)
53.83(0)
62.00(0)
37.11(0)
45.76(0)
45.67(0)
53.83(0)
4.93
5.14
5.29
4.74
4.93
4.93
5.14
5.29
4.74
4.93
4.93
5.14
5.29
4.88
5.08
5.09
5.29
5.44
4.89
5.08
5.09
5.29
5.44
4.88
5.08
5.09
5.29
5.44
4.89
5.08
5.09
5.29
5.44
4.89
5.08
5.09
5.29
5.44
4.89
5.09
5.09
5.29
5.44
4.89
5.09
5.09
5.29
81.51
83.88
84.60
80.34
81.53
81.51
83.88
84.60
80.34
81.53
81.51
83.88
84.60
81.24
82.56
82.53
84.83
85.49
81.24
82.56
82.53
84.83
85.49
81.24
82.56
82.53
84.83
85.49
81.24
82.56
82.53
84.83
85.49
81.24
82.56
82.53
84.83
85.49
81.28
82.61
82.53
84.84
85.53
81.28
82.61
82.53
84.84
-202.95
-63.96
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-437.44
-194.71
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-55.17
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-198.31
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-17.27
-434.31
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-185.30
-51.25
-6.60
-451.03
-201.36
-195.65
-62.14
-20.56
-463.45
-208.51
-199.73
-61.88
-19.12
-435.93
-193.45
-187.61
-53.97
-10.62
-453.84
-203.27
-195.82
-59.58
-16.52
-434.46
-191.43
-186.12
-51.60
-6.71
-450.93
-201.47
-196.37
-62.43
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
f
C5H2NO33g
HC5H2NO32HC5H2NO32H2C5H2NO3H3C5H2NO3
Q_D2h
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
C2v
C2v
C2v
Cs
Cs
Cs
C1
Cs
C2v
Cs
Cs
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
SMD
SMD
SMD
SMD
SMD
UFF
UFF
UFF
UFF
UFF
UFF
-474.20095
-472.03715
-472.95347
-472.98480
-473.67764
-474.20095
-472.03715
-472.95347
-472.98480
-473.67764
-474.20095
-472.03715
-472.95347
-472.98480
-473.67764
-474.20095
-471.96958
-472.88071
-472.90498
-473.59926
-474.12290
-471.96958
-472.88071
-472.90498
-473.59926
-474.12290
-471.96958
-472.88071
-472.90498
-473.59926
-474.12290
-471.96958
-472.88071
-472.90498
-473.59926
-474.12290
-471.96958
-472.88071
-472.90498
-473.59926
-474.12290
-472.90361
-472.89667
-473.61791
-473.62107
-473.60397
-474.17131
S26
62.00(0)
37.11(0)
45.76(0)
45.67(0)
53.83(0)
62.00(0)
37.11(0)
45.76(0)
45.67(0)
53.83(0)
62.00(0)
37.11(0)
45.76(0)
45.67(0)
53.83(0)
62.00(0)
39.63(0)
48.49(0)
48.40(0)
56.78(0)
65.16(0)
39.63(0)
48.49(0)
48.40(0)
56.78(0)
65.16(0)
39.63(0)
48.49(0)
48.40(0)
56.78(0)
65.16(0)
39.63(0)
48.49(0)
48.40(0)
56.78(0)
65.16(0)
39.63(0)
48.49(0)
48.40(0)
56.78(0)
65.16(0)
46.52(0)
46.35(0)
55.30(0)
55.61(0)
54.99(0)
64.12(0)
5.44
4.89
5.09
5.09
5.29
5.44
4.89
5.09
5.09
5.29
5.44
4.89
5.09
5.09
5.29
5.44
4.66
4.86
4.85
5.06
5.23
4.66
4.86
4.85
5.06
5.23
4.66
4.86
4.85
5.06
5.23
4.66
4.86
4.85
5.06
5.23
4.66
4.86
4.85
5.06
5.23
5.07
5.10
5.26
5.09
5.27
5.19
85.53
81.28
82.61
82.53
84.84
85.53
81.27
82.61
82.53
84.84
85.53
81.27
82.61
82.53
84.84
85.53
79.80
81.07
81.01
83.39
84.24
79.80
81.07
81.01
83.39
84.24
79.80
81.07
81.01
83.39
84.24
79.80
81.07
81.01
83.39
84.24
79.80
81.07
81.01
83.39
84.24
83.54
83.72
84.72
81.99
84.54
83.76
-20.60
-463.18
-208.67
-200.77
-62.50
-19.34
-435.94
-192.84
-187.62
-54.32
-10.72
-453.83
-203.47
-196.87
-60.07
-16.65
-438.44
-194.17
-190.63
-54.03
-8.32
-451.77
-204.41
-200.91
-64.84
-21.93
-468.93
-213.41
-207.74
-66.81
-22.16
-439.97
-195.80
-192.24
-56.90
-12.52
-458.50
-207.00
-202.40
-63.19
-18.53
-196.66
-200.27
-57.33
-52.41
-59.83
-1.74
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
B3LYP
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
PBE
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
-474.14958
-472.90361
-472.89667
-473.61791
-473.62107
-473.60397
-474.17131
-474.14958
-472.90361
-472.89667
-473.61791
-473.62107
-473.60397
-474.17131
-474.14958
-472.90361
-472.89667
-473.61791
-473.62107
-473.60397
-474.17131
-474.14958
-472.38501
-472.36757
-473.09424
-473.09699
-473.08049
-473.64325
-473.62178
-472.38501
-472.36757
-473.09424
-473.09699
-473.08049
-473.64325
-473.62178
-472.38501
-472.36757
-473.09424
-473.09699
-473.08049
-473.64325
-473.62178
-472.38501
-472.36757
-473.09424
-473.09699
S27
63.73(0)
46.52(0)
46.35(0)
55.30(0)
55.61(0)
54.99(0)
64.12(0)
63.73(0)
46.52(0)
46.35(0)
55.30(0)
55.61(0)
54.99(0)
64.12(0)
63.73(0)
46.52(0)
46.35(0)
55.30(0)
55.61(0)
54.99(0)
64.12(0)
63.73(0)
44.85(0)
44.62(0)
53.57(0)
53.89(0)
53.26(0)
62.30(0)
61.86(0)
44.85(0)
44.62(0)
53.57(0)
53.89(0)
53.26(0)
62.30(0)
61.86(0)
44.85(0)
44.62(0)
53.57(0)
53.89(0)
53.26(0)
62.30(0)
61.86(0)
44.85(0)
44.62(0)
53.57(0)
53.89(0)
5.43
5.07
5.10
5.26
5.09
5.27
5.19
5.43
5.07
5.10
5.26
5.09
5.27
5.19
5.43
5.07
5.10
5.26
5.09
5.27
5.19
5.43
5.29
5.35
5.42
5.22
5.42
5.31
5.58
5.29
5.35
5.42
5.22
5.42
5.31
5.58
5.29
5.35
5.42
5.22
5.42
5.31
5.58
5.29
5.35
5.42
5.22
84.11
83.54
83.72
84.72
81.99
84.54
83.76
84.11
83.54
83.72
84.72
81.99
84.54
83.76
84.11
83.54
83.72
84.72
81.99
84.54
83.76
84.11
84.96
85.37
85.79
82.84
85.48
84.50
85.07
84.96
85.37
85.79
82.84
85.48
84.50
85.07
84.96
85.37
85.79
82.84
85.48
84.50
85.07
84.96
85.37
85.79
82.84
-9.85
-206.48
-210.42
-70.16
-64.09
-70.24
-14.08
-23.93
-212.32
-216.00
-70.25
-62.94
-71.77
-13.06
-23.97
-198.83
-202.24
-60.18
-55.03
-62.56
-5.35
-14.05
-194.00
-198.56
-55.86
-50.85
-58.54
-1.15
-8.79
-204.86
-208.68
-68.68
-62.79
-69.45
-13.75
-23.87
-208.35
-212.95
-67.61
-61.12
-69.48
-11.83
-22.42
-196.02
-200.43
-58.82
-53.72
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
Cs
C1
PBE
PBE
PBE
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
BVP86
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
UFF
UFF
UFF
UFF
UFF
UFF
UFF
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
UAKS
Pauling
Pauling
-473.08049
-473.64325
-473.62178
-472.94624
-472.92986
-473.65654
-473.65938
-473.64278
-474.20647
-474.18493
-472.94624
-472.92986
-473.65654
-473.65938
-473.64278
-474.20647
-474.18493
-472.94624
-472.92986
-473.65654
-473.65938
-473.64278
-474.20647
-474.18493
-472.94624
-472.92986
-473.65654
-473.65938
-473.64278
-474.20647
-474.18493
-472.86642
-472.85893
-473.57744
-473.58409
-473.56607
-474.13281
-474.10786
-472.86642
-472.85893
-473.57744
-473.58409
-473.56607
-474.13281
-474.10786
-472.86642
-472.85893
S28
53.26(0)
62.30(0)
61.86(0)
44.85(0)
44.28(0)
53.47(0)
53.80(0)
53.16(0)
62.19(0)
61.75(0)
44.85(0)
44.28(0)
53.47(0)
53.80(0)
53.16(0)
62.19(0)
61.75(0)
44.85(0)
44.28(0)
53.47(0)
53.80(0)
53.16(0)
62.19(0)
61.75(0)
44.85(0)
44.28(0)
53.47(0)
53.80(0)
53.16(0)
62.19(0)
61.75(0)
47.78(0)
47.48(0)
56.55(0)
56.91(0)
56.25(0)
65.28(0)
64.85(0)
47.78(0)
47.48(0)
56.55(0)
56.91(0)
56.25(0)
65.28(0)
64.85(0)
47.78(0)
47.48(0)
5.42
5.31
5.58
5.25
5.53
5.43
5.22
5.42
5.32
5.59
5.25
5.53
5.43
5.22
5.42
5.32
5.59
5.25
5.53
5.43
5.22
5.42
5.32
5.59
5.25
5.52
5.43
5.22
5.42
5.32
5.59
4.97
5.09
5.16
5.00
5.18
5.13
5.39
4.97
5.09
5.16
5.00
5.18
5.13
5.39
4.97
5.09
85.48
84.50
85.07
84.65
87.36
85.84
82.84
85.51
84.53
85.13
84.65
87.35
85.84
82.84
85.51
84.53
85.13
84.65
87.35
85.84
82.84
85.51
84.53
85.13
84.65
87.35
85.84
82.84
85.51
84.53
85.13
82.92
83.71
84.08
81.44
84.01
83.39
83.85
82.92
83.71
84.08
81.44
84.01
83.39
83.85
82.92
83.71
-61.24
-4.71
-13.15
-194.92
-199.75
-56.22
-51.37
-58.95
-1.21
-9.09
-205.81
-209.87
-69.09
-63.18
-69.82
-14.06
-23.86
-209.63
-214.52
-68.23
-61.59
-70.12
-11.99
-22.67
-196.98
-201.61
-59.20
-54.06
-61.66
-4.75
-13.22
-200.53
-204.87
-59.39
-53.79
-62.19
-2.58
-10.87
-210.55
-215.21
-72.61
-66.32
-72.88
-15.16
-24.83
-217.74
-222.15
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
Q_D2
Q_D3
Q_M2
Q_M3
Q_M4
Q_N2
Q_N3
a
Cs
C2v
Cs
Cs
C2v
Cs
C1
Cs
C2v
Cs
Cs
C2v
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
M052X
Pauling
Pauling
Pauling
Pauling
Pauling
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
Klamt
-473.57744
-473.58409
-473.56607
-474.13281
-474.10786
-472.86642
-472.85893
-473.57744
-473.58409
-473.56607
-474.13281
-474.10786
56.55(0)
56.91(0)
56.25(0)
65.28(0)
64.85(0)
47.78(0)
47.48(0)
56.55(0)
56.91(0)
56.25(0)
65.28(0)
64.85(0)
5.16
5.00
5.18
5.13
5.39
4.97
5.09
5.16
5.00
5.18
5.13
5.39
84.08
81.44
84.01
83.39
83.85
82.92
83.71
84.08
81.44
84.01
83.39
83.85
-73.30
-65.67
-74.82
-14.14
-25.33
-202.76
-206.83
-62.57
-56.69
-65.08
-6.35
-15.11
b
Point group. Zero-point energies and number of imaginary frequencies.
c
d
e
Thermal corrections to 298K. Entropies.
Free energy of solvation sum is
the energy difference between gaseous and aqueous state and total nonelectrostatic contribution. A correction factor of 1.89 kcal/mol should be
added to the calculated values to account for the change of state from 1
mol/atm (24.47 L at 298 K in gas phase) to 1 mol/L (aqueous phase).
f
g
Calculation based on cc-pVTZ basis set.
Calculation based on cc-pVTZ
h
basis set.
The series of neutral, monoanion, and dianion isomers based on
symbols in Scheme 2.
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Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Table S3.
Atomic Radii for Cavity Models
UFF
UAKSa
Pauling
Klamt
SMD
Hydrogen
1.443
1.000
1.200
1.300
1.200
Carbon
1.925
1.500
1.500
2.000
1.850
Nitrogen
1.830
1.500
1.500
1.830
1.890
Oxygen
1.750
1.500
1.400
1.720
1.520
Fluorine
1.682
1.500
1.350
1.720
1.730
Phosphorus
2.074
1.980
1.900
1.800
2.100
Sulfur
2.018
1.980
1.850
2.160
2.490
Vanadium
1.572
2.008
1.572
1.900
Arsenic
2.115
2.115
2.000
1.900
Iron
1.456
1.456
1.456
1.900
a
In the atom topological model (UATM), the hydrogen atoms are enclosed in
the same sphere of the heavy atom they are bound to, and the sphere radii
are set according to the atomic number, the charge and the hybridization of
the atom, possibly corrected for first neighbor effects. The UAKS valuesb
are UATM basis radii optimized for PBE0/6-31G(d).
environment modifies the actual radii.
J Chem Phys 1997, 107, 3210.
S30
b
The molecular
Barone, V.; Cossi, M.; Tomasi, J.
Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is (c) The Owner Societies 2011
Table S4.
G4MP2 level of theory for free energies (Ggas) of H2Fe(CO)4,
H1Fe(CO)4-, and Fe(CO)42- (hartree unit)
H2Fe(CO)4
H1Fe(CO)4-
Fe(CO)42-
-1715.99603
-1715.46509
-1714.74594
-1716.90714
-1716.54064
-1715.97107
-1715.93547
-1715.54683
-1714.97090
-1715.99603
-1715.46509
-1714.74594
CCSD(T)/m6-31G(d)+rel
-1723.32529
-1722.79726
-1722.07780
HF/3
-1714.53061
-1713.94246
-1713.17675
HF/4
-1714.56355
-1713.97429
-1713.20742
Extrapolation
-1714.57157
-1713.98204
-1713.21490
HF/G3LargeXP
-1714.50112
-0.24780
-1713.91264
-0.24780
-1713.14614
-0.24780
ZPE
B3LYP/m6-31G(2df,p)b
0.04907
0.04017
0.03194
T.C.
B3LYP/m6-31G(2df,p)b
0.01088
0.01066
0.01031
c
b
-0.04650
-0.04635
-0.04491
-1724.60176
-1724.10380
-1723.39720
Steps
Method
E(CCSD(T))
CCSD(T)/m6-31G(d)a
a
•E(MP2)
MP2/G3MP2LargeXP
a
MP2/m6-31G(d)
•E(rel)
CCSD(T)/m6-31G(d)a
a
•E(HF)
E(HLC)
-T•S
B3LYP/m6-31G(2df,p)
G(G4MP2)
a
For MP2 and CCSD(T) level of theory, the number of frozen orbital is 13
b
In frequency
(1s,2s,2p orbitals for Fe and 1s orbital for C and O).
calculation process, scale factor 0.9854 is applied for every
c
thermochemical properties. T=298.15K.
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