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Calculated Proton Affinity

15 11 04 06 09
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
composite G1  
G2MP2  
G2  
G3B3  

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 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 1391 1434 1435 1462       1418 1417    
B3LYP 1726 1485 1485 1474 1461 1463 1391 1442 1443 1472   1421 1422 1424 1432   1410
B3LYPultrafine                                  
B3PW91 1717 1462 1462 1459 1445 1446 1384 1425 1427 1455       1412 1420    
mPW1PW91 1714 1448   1451 1432 1434 1372 1412 1419 1448       1400 1413    
M06-2X     1460                            
PBEPBE 1486     1455 1441 1442 1372 1419 1421 1449     1401 1405 1411    
PBEPBEultrafine                                  
PBE1PBE         1430                        
HSEh1PBE   1451     1433   1145               1407    
TPSSh                                  
wB97X-D     1463   1439   1375   1422     1405   1375 1416   1397
B97D3                                 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 Def2TZVPP 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 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           1345 1419 1418 1442 1443
density functional B3LYP         1364 1349 1397   1438 1438
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.