National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Formic acid HCOOH CH3OO+ methylperoxy cation

Bonding changes

Bond type H-C changed by +2
Bond type C=O lost 1
Bond type H-O lost 1
Bond type O-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 114
CBS-Q 95

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 567 98 98 90 99 92 80 99 90 107 94 96 99 97 94 97
density functional LSDA         136 130 102 108 99 137   127 107   105  
SVWN   147     136   102       107          
BLYP   229 229 194 198 192 158 173 165 198   188 165      
B1B95 570 161 161 137 159 142 120 133 124 152   140 142   135 136
B3LYP 590 180 180 150 158 153 124 138 130 160 130 150 132   127 126
B3LYPultrafine         158                     126
B3PW91 580 166 166 143 155 149 127 138 129 158   147 136      
mPW1PW91 574 158 155 134 151 144 122 135 123 151   143 133      
M06-2X     123   123                      
PBEPBE 600 207 207 178 188 182 154 167 158 190   178 161      
PBE1PBE         146                      
HSEh1PBE   154     147   118           128      
TPSSh         189   160     191     168      
wB97X-D     159   152   123   128   129 123 138     134
B97D3   217     202       175             172
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 690 230 230 172 131 141   128 127 129 130 140 116   111 106
MP2=FULL   230     130 140 115 127 126 126   140 115     105
MP3         123                      
MP3=FULL         122   114                  
MP4         161                      
B2PLYP         150               129      
Configuration interaction CID         117                      
CISD         121                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   229     146 156 134 148 149 147   160 138      
QCISD(T)         159                      
Coupled Cluster CCD         135             151        
CCSD         146                      
CCSD(T)         161               149   186  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 122 105 119 103 111 111
density functional B3LYP 175 158 171 153 162 162
Moller Plesset perturbation MP2 198 135 189 133 179 179
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.