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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1342 1304   1206 1178 1211 1196 1184 1211 1205   1201 1199 1205   1186 1196
density functional BLYP 1217   1160 1084 1078   1077 1083 1104 1105       1096 1096 1074  
B1B95   1186 1186 1102 1092 1081 1100 1097 1121 1119       1113 1129 1112 1122
B3LYP 1241 1194 1194 1113     1107 1108 1131 1129   1116 1118 992     1115
B3LYPultrafine         1102                   992   1115
B3PW91 1238 1198 1198 1117 1103 1130 1112 1108 1132 1130       1123 1125 1106 1118
mPW1PW91 1244     1122   1139 1120 1117 1138 1134       1132 1129 1110  
M06-2X     1228   989         1014         1007   1000
PBEPBE 1216 1162 1162 1084 1073 1099 1076 1078 1101 1099     1088 1092 1093 1071  
PBEPBEultrafine         945                        
PBE1PBE         1102                        
HSEh1PBE   1202     1102   1111               1124    
TPSSh         1084   1091               1105    
wB97X-D     1088   985   994   1146     1003   1013 1007   1133
B97D3                     979            
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 1278 1201 1201 1115 1111 1143 984 1115 1149 1004   1129 1129 1145 1134   986
MP2=FULL   1201     1112 1145 1119 1116 1150 1007       1145 1000   986
MP3         1144   1062                    
MP3=FULL         1145   1155                    
MP4         1105                        
B2PLYP         1103         1130         1124   983
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1228     1134 1165   1136   1025         1023   1010
Coupled Cluster CCD         1144                        
CCSD         1137         1026         1157    
CCSD=FULL         1138         1030         1024    
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) 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             1175 1173 1186  
density functional B3LYP               1098    
Moller Plesset perturbation MP2             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.