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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  
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) TZVP 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   160 167 168 161 167 168
density functional LSDA 157 155 155 153 153 182 182 152 178 182   179 180 181 174 180 180
SVWN                     179            
BLYP 138 154 154 154 154 181 181 150 175 181   176 177        
B1B95 127 145 145 148 148 178 178 147 175 178   174 178 179 171 178 178
B3LYP 130 145 145 147 147 176 176 145 172 176 173 172 175 175 168 175 175
B3LYPultrafine         147                     175  
B3PW91 130 148 148 151 151 182 182 152 179 182   178 182        
mPW1PW91 127 147 146 149 150 181 181 150 178 181   177 181        
M06-2X     140                            
PBEPBE 141 157 157 157 157 185 185 155 180 185   180 183 183     182
TPSSh         152   183     183     188        
wB97X-D     148   154   185   182   183 185 185     185  
B97D3   159     162       188             189  
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
Moller Plesset perturbation MP2 123 135 135 139 139 171 114 143 170 171 172 170 175 175 168 174 175
MP2=FULL 123 135 135 139 139 171 171 143 170 171   170 175 175   174 175
MP3         142                        
MP3=FULL         142   173                    
MP4   140     143       172                
Configuration interaction CID   140 140 142 142     146                  
CISD   141 141 144 144     147                  
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
Quadratic configuration interaction QCISD   141 141 144 144 174 174 147 172 174   173 178        
QCISD(T)         144             173 178   171 177  
Coupled Cluster CCD   140 140 142 142 174 174 146 172 174   173 177   170 177  
CCSD         144                        
CCSD(T)         144             173 178 178 171 177 178
CCSD(T)=FULL         144                 178     178
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

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     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.