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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
acetate anion CH3COO- CHOCH2OH hydroxy acetaldehyde

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1295
G3 1298
G3B3  
G3MP2  
G4 1301
CBS-Q 1296

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 cc-pV(T+d)Z
hartree fock HF 1861 1411 1411 1364 1375 1393 1352 1365 1386 1401   1364 1234 1394 1377 1359 1361 1377
density functional BLYP 1765 1412 1412 1361 1381 1394 1316 1346 1363 1399       1386 1349     1349
B3LYP 1782 1409 1409 1359 1378 1392 1326 1350 1368 1398   1338 1344 1387 1355 1330 1332 1355
B3LYPultrafine         1378                       1332  
B3PW91 1775 1400 1400 1355 1374 1388 1332 1350 1369 1396       1386 1360     1360
mPW1PW91 1781 1400 1400 1355 1374 1389 1332 1351 1370 1397       1386 1361     1361
M06-2X     1399   1239                          
PBEPBE 1763 1400 1400 1351 1373 1387 1316 1342 1361 1393     1338 1381 1349     1349
PBE1PBE         1371                          
HSEh1PBE   1271     1243   1201               1230      
TPSSh         1378   1333     1400         1363      
wB97X-D     1274   1247   1333   1244     1219   1333 1236   1343  
B97D3   1287     1386   1213   1377   1218       1367   1342  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1866 1416 1416 1354 1361 1388   1340 1377 1382   1217 1342 1388 1354 1319   1354
MP2=FULL 1866 1417 1417 1354 1360 1388 1323 1340 1378 1381       1388 1357     1357
MP3                                    
MP3=FULL         1379   1220                      
MP4   1434     1376                          
B2PLYP         1370                   1354      
Configuration interaction CID   1431 1431 1373 1376     1362                    
CISD   1429 1429 1371 1375     1361                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1445 1445 1385 1378 1413 1352 1360 1396 1399                
QCISD(T)         1375                          
Coupled Cluster CCD   1443 1443 1379 1382 1408 1351 1364 1400 1402                
CCSD         1380                          
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 cc-pV(T+d)Z

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         1352 1358 1352 1355 1356 1355
density functional B3LYP         1337 1351 1334 1345 1342 1341
Moller Plesset perturbation MP2         1329 1329 1326 1325 1332 1331
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.