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Calculated Proton Affinity

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Name Species   Species Name
Methane, nitro- CH3NO2 NH2COOH2+ Carbamic acid, O-protonated

Bonding changes

Bond type H-C lost 3
Bond type C-N lost 1
Bond type N=O lost 2
Bond type H-N gained 2
Bond type H-O gained 2
Bond type C-O gained 2
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1125
G3 1129
G3B3 998
G4 1127
CBS-Q 1123

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 1402 1367   1281 1233 1278 1262 1230 1273 1274   1262 1267 1268   1252 1264
density functional BLYP 1220   1168 1107 1102   1111 1098 1135 1143       1132 1134 1114  
B1B95   1214 1214 1143 1129 1119 1147 1126 1166 1171       1161 1181 1163 1175
B3LYP 1260 1217 1217 1150     1151 1133 1172 1178   1157 1167 1037     1164
B3LYPultrafine         1136                   1041   1164
B3PW91 1257 1223 1223 1155 1138 1176 1157 1135 1175 1180       1169 1174 1156 1168
mPW1PW91 1267     1163   1187 1168 1145 1182 1186       1179 1181 1162  
M06-2X     1261   1027         1068         1060   1054
PBEPBE 1222 1173 1173 1109 1099 1135 1112 1096 1135 1141     1130 1130 1134 1113  
PBEPBEultrafine         971                        
PBE1PBE         1139                        
HSEh1PBE   1230     1139   1158               1175    
TPSSh         1113   1130               1148    
wB97X-D     1117   1022   1041   1191     1046   1061 1057   1183
B97D3                     1017            
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 1249 1196 1196 1122 1127 1170 1011 1122 1176 1038   1153 1166 1171 1171   1023
MP2=FULL   1196     1129 1172 1146 1123 1178 1040       1172 1040   1023
MP3         1177   1106                    
MP3=FULL         1179   1199                    
MP4         1119                        
B2PLYP         1131         1173         1168   1027
B2PLYP=FULLultrafine         1184                        
Configuration interaction CID         1194                        
CISD         1190                        
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   1234     1159 1201   1151   1066         1067   1054
Coupled Cluster CCD         1172                        
CCSD         1163         1070         1204   1058
CCSD=FULL         1165         1072              
CCSD(T)         1138                        
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             1246 1221 1264  
density functional B3LYP               1129    
Moller Plesset perturbation MP2             1083 1106 1105 1104
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.