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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
phenyl anion C6H5- C6H6 2,4-Hexadiyne

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 3
Bond type C#C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1815 1499 1499 1477 1473 1476 1413 1454   1491     1443 1450   1433
density functional LSDA       1402 1386 1386 1316 1362 1364 1391     1349 1350    
BLYP 1722 1496   1487 1474 1475 1398   1455 1482     1434 1443    
B1B95 1719 1470 1470 1469 1444 1474 1392 1434 1435 1462     1418 1417    
B3LYP 1726 1485 1485 1474 1461 1463 1391 1442 1443 1472   1421 1424 1432   1410
B3LYPultrafine                                
B3PW91 1717 1462 1462 1459 1445 1447 1384 1425 1427 1455     1412 1420    
mPW1PW91 1714 1448   1451 1432 1434 1372 1412 1419 1449     1400 1413    
M06-2X     1460                          
PBEPBE 1486     1455 1441 1442 1372 1419 1421 1449     1405 1411    
PBEPBEultrafine                                
PBE1PBE         1430                      
HSEh1PBE   1451     1434   1145             1407    
TPSSh                                
wB97X-D     1463   1439   1375   1422     1405 1375 1416   1397
B97D3                       1421       1409
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         1467                 1410    
MP2=FULL         1454                      
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 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   1345 1419 1418 1442 1443      
density functional B3LYP 1364 1349 1397   1438 1438     1422
PBEPBE                 1401
Moller Plesset perturbation MP2   1346   1166 1482 1483      
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.