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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF         1547         1523      
density functional LSDA 2055     1541 1559   1522            
SVWN   1548     1591 1491       1510      
BLYP         1577                
B3LYP                   1530      
B3LYPultrafine                         1514
M06-2X     1557   1557                
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     1555         1525
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2         1554   1525     1527      
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) TZVP 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.