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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbon monochloride anion CCl- HCCl Chloromethylene

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 1609

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1525         1503      
density functional SVWN 1496   1555 1488              
BLYP     1565                
B3LYP               1499      
B3LYPultrafine                     1633
M06-2X   1541 1541                
PBE1PBE     1539                
HSEh1PBE 1465   1539             1523  
TPSSh     1544 1495     1559     1527  
wB97X-D   1511 1549 1500   1523   1514 1500 1535 1515
B97D3 1506   1567     1537         1520
3-21G 3-21G* 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     1552   1517     1527      
MP3                      
MP3=FULL     1546 1517              
MP4                   1525  
3-21G 3-21G* 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.