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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Helium atom He HeH+ Helium hydride cation

Bonding changes

Bond type H-He gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 159
G3 160
G3B3 160
G3MP2 161
G4 160

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 107 119 119 124 124 163 163 130 163 163 167 165 167 160 167 168 161 167 168
density functional LSDA 157 155 155 153 153 182 182 152 178 182 181 179   179 180 181 174 180 180
BLYP 138 154 154 154 154 181 181 150 175 181 178 176   176 177   170 176  
B1B95 127 145 145 148 148 178 178 147 175 178 178 176   174 178 179 171 178 178
B3LYP 130 145 145 147 147 176 176 145 172 176 175 173 176 172 175 175 168 175 175
B3LYPultrafine   145     147 176 176 145   176 175 173   172 175   168 175  
B3PW91 130 148 148 151 151 182 182 152 179 182 182 180   178 182   175 182  
mPW1PW91 127 147 146 149 150 181 181 150 178 181 181 179   177 181   174 180  
M06-2X 122 142 142 140       144 172     174   165 174   162 175  
PBEPBE 141 157 157 157 157 185 185 155 180 185 183 181 184 180 183 183 175 182 182
PBEPBEultrafine   157     157 185 240 155   185 183 181   180 183   175 182  
PBE1PBE 130 146 146 148   148 180 149 177 180 180 178   175 180   172 179  
HSEh1PBE 130 146 146 148 148 179   148 176 179 179 177   175 179   172 179  
TPSSh         152   183     183         188        
wB97X-D     148   154   185   182     183   185 185     185  
B97D3   159     162   191   188   190       190     189  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 123 135 135 139 139 171 114 143 170 171 174 172 175 170 175 175 168 174 175
MP2=FULL 123 135 135 139 139 171 171 143 170 171 174 172   170 175 175 168 174 175
MP3         142   173       175 173   172 176        
MP3=FULL         142   173                        
MP4   140     143       172   176 174   173 177   170 177  
Configuration interaction CID   140 140 142 142     146     176     173 177        
CISD   141 141 144 144     147     176     173 178        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   141 141 144 144 174 174 147 172 174 176 175   173 178   171 177  
QCISD(T)         144     147     176 175   173 178   171 177  
Coupled Cluster CCD   140 140 142 142 174 174 146 172 174 176 174   173 177   170 177  
CCSD         144         174 176 175   173 178 178 171 177 178
CCSD(T)         144 174 174 147 172 174 176 175   173 178 178 171 177 178
CCSD(T)=FULL         144           176 175   173 178 178 171 177 178
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF             130 130   124
density functional B3LYP             145 145   147
Moller Plesset perturbation MP2             143 143   139
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.