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Calculated Proton Affinity

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Name Species   Species Name
1,2-oxaziridine CNOH3 H2CONH2+ protonated formamide

Bonding changes

Bond type H-C changed by -1
Bond type H-N changed by +1
Bond type C-N lost 1
Bond type N-O lost 1
Bond type H-O gained 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1069
G3 1075
G3B3 1074
G4 1072
CBS-Q 1069

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 1165 1199 1199 1208 1147 1173 1166 1149 1173 1175 1166 1171 1172 1171 1161 1168 1170
density functional LSDA 1157 1150 1150 1141 1086 1105 1087 1087 1108 1106 1099 1106 1100   1085 1092  
SVWN   1150     1086 1105 1087 1087 1108 1106   1106 1100   1085 1092  
BLYP 1140 1137 1137 1133 1098 1117 1097 1100 1120 1121 1108 1117 1113        
B1B95 1137 1150 1150 1152 1099 1099 1108 1102 1123 1123 1116 1120 1117   1105    
B3LYP 1145 1154 1154 1152 1109 1130 1114 1112 1133 1134 1123 1129 1128 1125 1112 1120 1122
B3LYPultrafine         1109             1129 1128   1112 1120  
B3PW91 1144 1155 1155 1155 1107 1128 1115 1109 1130 1130 1123 1126 1125        
mPW1PW91 1143 1156 1156 1157 1107 1129 1116 1109 1131 1130 1124 1127 1126   1112 1120  
M06-2X 1137 1146 3612 1152 1092 1113 1102 1092 1113 1116 1106 1113 1107   1100 1102  
PBEPBE 1142 1134 1134 1133 1090 1111 1093 1092 1114 1112 1104 1110 1106   1090 1097  
PBEPBEultrafine         1090             1110 1106   1090 1097  
PBE1PBE 1145 1152 1152 1154 1102 1102 1111 1105 1127 1126 1119 1123 1121   1108 1115  
HSEh1PBE 1145 1155 1155 1155 1103 1126   1106 1128 1127 1120 1124 1122   1109 1116  
wB97X-D     1169   1114   1122   1137   1130 1123 1133     1127  
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 1179 1150 1150 1139 1097 1124 1107 1099 1128 1119 1116 1128 1113 1109 1098 1100 1103
MP2=FULL 1179 1150 1150 1140 1098 1126 1109 1100 1129 1122 1117 1129 1117 1112 1099 1105 1107
MP3         1106   1120                    
MP4   1142     1096       1124   1111 1126 1110   1094 1097  
MP4=FULL   1143     1098       1126     1127 1115   1095 1101  
Configuration interaction CID   1165 1165 1165 1118                        
CISD   1165 1165 1165 1118     1120                  
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   1152 1152 1148 1107 1134 1119 1108 1135 1131 1124 1135 1126   1109 1115  
QCISD(T)         1099           1115 1128 1116   1099 1104  
Coupled Cluster CCD   1149 1149 1148 1105 1132 1118 1106 1133 1130 1123 1133 1126   1110 1116  
CCSD         1106           1123 1134 1126 1001 1109 1115  
CCSD=FULL         1107           1124 1135 1130   1110 1120  
CCSD(T)         1099           1115 1128 1116 1113 1099 1104  
CCSD(T)=FULL         1100           1116 1129 1121 1116 1100 1108  
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 1181 1128 1177 1135 1192 1192
density functional B3LYP 1121 1088 1118 1093 1137 1137
Moller Plesset perturbation MP2 1108 1070 1103 1075 1121 1120
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.