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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbon monosulfide anion CS- HCS Thioformyl radical

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1493

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 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-pVTZ
hartree fock HF         1547           1523 1528      
density functional LSDA 2055     1541 1559   1522                
BLYP         1577                    
B3LYP                     1530 1536      
B3LYPultrafine                             1514
M06-2X     1568   1557                    
PBEPBE                       1535      
PBE1PBE         1565                    
HSEh1PBE   1546     1565 1512               1543  
TPSSh         1570 1518     1574         1549  
wB97X-D     1574   1566 1513   1542     1529   1513 1544 1517
B97D3   1565     1584 1522   1555   1526       1557 1525
STO-3G 3-21G 3-21G* 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-pVTZ
Moller Plesset perturbation MP2         1554   1525       1527 1516      
MP3                              
MP3=FULL         1557 1519                  
B2PLYP         1575                 1547  
STO-3G 3-21G 3-21G* 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-pVTZ
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.