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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Oxygen atom O OH+ hydoxyl cation

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 234
G3 240
G4 243
CBS-Q 233

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF   89 89 65 80 119 112 95   124 116 121 122   114     122
ROHF         458                          
density functional LSDA 352     143 175     161               178   183
SVWN   180         169       173              
BLYP   201 201 164 193 205 184 181       206 198         198
B1B95                           190   187 188 191
B3LYP   182 182 149 180 194 177 170   200 181 194 190   178     190
B3LYPultrafine                               185    
B3PW91   168 168 138 169 183 170 160   189   184 182         182
mPW1PW91   163     165 180 166 156       180 178         178
M06-2X     189   189                          
PBEPBE                       191   183     180 186
PBE1PBE         161                          
HSEh1PBE   144     458   457           467          
TPSSh         166   166     186     177          
wB97X-D     179   185   187   197   192 187 200     197    
B97D3   175     178       188             180    
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 aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   161 161 125 151 176 166 149   182 175 182 184 185 166   183 184
MP2=FULL 308 161 161 126 152 177 166 149   182   183 186 185 167 183 184 186
MP3                                    
MP3=FULL         165   180                      
MP4   188     174       207       492          
B2PLYP         171                          
Configuration interaction CID   198 198 162 186     181                    
CISD   200 200 162 186     181                    
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 aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   217 217 179 205 229 216 199 232 231   236 229         229
QCISD(T)         226             258 249   236 243   249
Coupled Cluster CCD   215 215 178 204 228 217 198 231 230   235 228   216 223   228
CCSD(T)                       258 249 246 237 243 244 249
CCSD(T)=FULL                           245     244  
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 aug-cc-pVQZ cc-pV(T+d)Z

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 66 102 69 105 66 66
density functional B3LYP 143 175 145 177 145 146
Moller Plesset perturbation MP2 124 151 128 154 123 123
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.