return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetate anion CH3COO- C2H4O2 1,3-dioxetane

Bonding changes

Bond type H-C changed by +1
Bond type C-O changed by +3
Bond type C-C lost 1
Bond type C=O lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1175
G3 1174
G3B3 1182
G3MP2  
G4 1183
CBS-Q 1173

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 1923 1324 1324 1220 1283 1288 1240 1268 1273 1296 1253 1281 1267 1240 1250
density functional LSDA   1283 1283 1202 1274 1275 1196 1226 1229 1281   1264 1220 1195  
SVWN   1283     1274   1196       1196        
BLYP 1789 1312 1312 1229 1281 1283 1194 1233 1236 1286   1268 1223    
B3LYP 1817 1312 1312 1227 1284 1287 1210 1244 1247 1291 1215 1274 1236 1208 1211
B3LYPultrafine                             1211
B3PW91 1811 1306 1306 1225 1287 1289 1225 1254 1258 1296   1281 1250    
mPW1PW91 1820 1309 1309 1227 1290 1292 1227 1259 1262 1299   1284 1255    
M06-2X     1285   1285                    
PBEPBE 1788 1304 1304 1222 1282 1284 1204 1242 1245 1290   1272 1235    
PBE1PBE         1288                    
HSEh1PBE   1433     1413   1348           1375    
TPSSh         1304   1240     1314     1269    
wB97X-D     1305   1288   1226   1259   1231 1226 1252   1231
B97D3   1304     1285       1252           1216
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 1857 1300 1300 1195 1259 1277 1204 1236 1257 1274 1224 1266 1239    
MP2=FULL 1857 1300 1300 1195 1259 1277 1205 1236 1257 1273   1266 1242    
MP3         1287                    
MP3=FULL         1287   1244                
MP4   1324     1273       1267            
B2PLYP         1272               1235    
Configuration interaction CID   1335 1335 1229 1286     1270              
CISD   1332 1332 1227 1285     1268              
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   1341 1341 1235 1279 1307 1239 1259              
QCISD(T)         1276                    
Coupled Cluster CCD   1342 1342 1234 1287 1306 1241 1268              
CCSD         1282                    
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 1225 1279 1222 1265 1217 1217
density functional B3LYP 1225 1269 1217 1251 1216 1216
Moller Plesset perturbation MP2 1187 1240 1180 1226 1178 1177
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.