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Calculated Proton Affinity

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Name Species   Species Name
Methane, nitro- CH3NO2 NH3COOH+ protonated Carbamic acid

Bonding changes

Bond type H-C lost 3
Bond type N=O lost 2
Bond type H-N gained 3
Bond type H-O gained 1
Bond type C-O gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1082
G3 1084
G3B3 955
G4 1084
CBS-Q 1078

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1342 1304 1304 1206 1178 1211 1196 1184 1211 1205 1201 1205 1201 1186 1196
density functional LSDA 1230 1170 1170 1086 1069 1094 1071 1072 1095 1092   1087 1085 1066  
SVWN   1170     1069   1071                
BLYP 1217 1160 1160 1084 1078 1103 1077 1083 1104 1105   1096 1096 1074  
B1B95 1235 1186 1186 1102 1092 1081 1100 1097 1121 1119   1113 1129 1112 1122
B3LYP 1241 1194 1194 1113 1102 1129 1107 1108 1131 1129 1116 992 1123 1103 1115
B3LYPultrafine         1102               1122   1115
B3PW91 1238 1198 1198 1117 1103 1130 1112 1108 1132 1130   1123 1125 1106 1118
mPW1PW91 1244 1206   1122 1107 1139 1120 1117 1138 1134   1132 1129 1110  
M06-2X     -2443   1123         1147     1139   1132
PBEPBE 1216 1162 1162 1084 1073 1099 1076 1078 1101 1099   1092 1093 1071 1084
PBEPBEultrafine         1072                    
PBE1PBE         1102                    
HSEh1PBE   1202     1102   1111           1124    
TPSSh         1084   1091           1105    
wB97X-D     1217   1118   1127   1146   1135 1146 1139   1133
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1278 1201 1201 1115 1111 1143 984 1115 1149 1137 1129 1145 1134 1109 1119
MP2=FULL   1201     1112 1145 1119 1116 1150 1141   1145 1133   1119
MP3         1144   1062                
MP3=FULL         1145   1155                
MP4         1105                    
B2PLYP         1103         1130     1124   1114
B2PLYP=FULLultrafine         1139                    
Configuration interaction CID         1155                    
CISD         1152                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1228     1134 1165   1136   1158     1155   1142
Coupled Cluster CCD         1144                    
CCSD         1137         1160     1157    
CCSD=FULL         1138         1164     1157    
CCSD(T)         1117                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 1172 1171 1175 1173 1186 1186
density functional B3LYP 1083 1099 1084 1098 1096 1096
Moller Plesset perturbation MP2 1078 1100 1078 1098 1096 1095
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.