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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
imidizolyl anion C3H3N2- C3H4N2 2H-Imidazole

Bonding changes

Bond type H-C changed by +2
Bond type H-N lost 1
Bond type N-N lost 1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1354
G3 1356
G3B3 1359
G4 1358
CBS-Q 1349

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 1483 1257 1257 1245 1275 1278 1236 1263 1265 1289   1250 1436 1264 1263 1235 1249
density functional LSDA 1369 1203 1203 1190 1214 1216 1165 1192 1193 1223   1177   1198 1190 1162 1175
BLYP 1357 1218 1218 1206 1451 1235 1176 1209 1211 1243   1192   1214 1207    
B1B95 1391 1229 1229 1220 1245 1245 1202 1229 1230 1254   1215   1230 1228 1200 1214
B3LYP 1384 1230 1230 1218 1244 1247 1194 1224 1225 1254   1208 1399 1228 1222 1191 1205
B3LYPultrafine         1244             1208   1228 1222 1191 1205
B3PW91 1385 1224 1224 1216 1242 1244 1200 1225 1226 1252   1213   1228 1225    
mPW1PW91 1391 1226 1226 1217 1243 1246 1202 1227 1229 1254   1215   1230 1227 1200 1213
M06-2X 1407 1215 1430 1206 1225 1228 1184 1209 1210 1235   1196   1212 1205 1183 1193
PBEPBE 1361 1207 1207 1199 1226 1228 1177 1206 1208 1235   1191 1390 1210 1205 1175 1187
PBEPBEultrafine         1226             1191   1210 1205 1175 1187
PBE1PBE 1392 1221 1221 1212 1238 1238 1196 1222 1224 1249   1209   1225 1222 1195 1207
HSEh1PBE 1391 1223 1223 1213 1240 1242 1044 1223 1224 1250   1209   1226 1222 1195 1207
TPSSh   1219 1219 1215 1244 1246 1201 1227   1452   1214   1230 1227 1200 1212
wB97X-D     1449   1443   1394   1422     1404   1394 1414   1397
B97D3   1468     1459   1397   1435   1210       1425   1403
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 1438 1207 1207 1187 1422 1227 1171 1399 1203 1220   1187 1376 1198 1190 1151 1168
MP2=FULL 1438 1207 1207 1187 1213 1229 1174 1192 1205 1228   1189   1200 1199 1153 1180
MP3         1242   1208         1224   1231 1228    
MP3=FULL         1243   1210         1225   1233 1237    
MP4   1226     1230       1221     1205   1219 1208 1170 1186
MP4=FULL   1227     1231       1223         1221   1173  
B2PLYP 1408 1224 1224 1209 1235 1242 1188 1215 1219 1245   1203   1220 1213 1179 1194
B2PLYP=FULL 1408 1224 1224 1209 1236 1242 1189 1215 1220 1247   1203   1220 1215 1180 1197
Configuration interaction CID   1248 1248 1229 1255     1240                  
CISD   1248 1248 1230 1255     1241                  
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   1247 1247 1226 1248 1263 1211 1230 1242 1260   1228   1237 1233 1195  
QCISD(T)         1239             1215   1228 1219    
Coupled Cluster CCD   1247 1247 1225 1247 1262 1212 1229 1242 1259   1228   1237 1233 1194  
CCSD         1248             1228   1237   1195  
CCSD=FULL         1250             1229   1239 1242 1197  
CCSD(T)         1239             1216   1228 1220 1181  
CCSD(T)=FULL         1241             1217   1230 1229 1183  
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         1199 1237 1203 1240 1213 1213
density functional B3LYP         1169 1206 1172 1206 1187 1187
Moller Plesset perturbation MP2         1125 1167 1135 1167 1143 1143
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.