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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Bicyclo[1.1.0]butane-1-carbonitrile C5H5N C5H6N+ Pyridinium

Bonding changes

Bond type C-C lost 6
Bond type C#N lost 1
Bond type H-N gained 1
Bond type C:C gained 4
Bond type C:N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 843
G3 847
G3B3 863
G4 1088

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1340 1228 1228 1254 1166 1177 1171 1156 1167 1175   1167 1169 1171 1171 1167 1169
density functional LSDA 1352 1198 1198 1212 1152 1160 1143 1132 1141 1161       1153 1144 1143  
BLYP 1337 1204   1222 1168 1177 1157   1159 1178       1169 1160 1155  
B1B95 1310 1176 1176 1194 1137 1110 1125 1116 1124 1139       1131 1138    
B3LYP 1343 1212 1212 1233 1171 1181 1165 1156 1165 1181   1163 1165 1174 1167 1164 1164
B3LYPultrafine         1171                       1164
B3PW91 1332 1201 1201 1223 1159 1168 1156 1146 1155 1169       1162 1159 1156  
mPW1PW91 1334 1208 1203 1225 1164 1173 1161 1151 1156 1169       1167 1159 1156  
M06-2X     1181   1119                        
PBEPBE 1328 1187 1187 1206 1148 1157 1140 1133 1142 1158     1142 1150 1144 1140  
PBEPBEultrafine         1148                        
PBE1PBE         1152                        
HSEh1PBE   1199     1153   1150               1153    
TPSSh         1153   1150               1152    
wB97X-D     1210   1165   1162   1160     1159   1162 1163   1161
B97D3   1219     1177   1171   1173   1168       1174   1171
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1287 1157 1157 1167 1120 1137 897 1102 1116 1128     1119 1124 897    
MP2=FULL         1119     1101 1115                
MP3         1148   953                    
MP3=FULL         1147   1155                    
B2PLYP         1153                   1152    
B2PLYP=FULLultrafine         1174                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1186                              
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 aug-cc-pVDZ aug-cc-pVTZ

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         1244 1154 1243 1155 1252 1251
density functional B3LYP         1221 1159 1222 1159 1232 1232
Moller Plesset perturbation MP2         1148 1098 1149 1105 1158 1157
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.