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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen cyanide anion HCN- H2CN H2CN

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1491

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1663           1612 1611      
density functional BLYP     1605                    
B3LYP                 1543 1545      
B3LYPultrafine                         1480
M06-2X   1625                      
PBEPBE                   1532      
PBE1PBE     1612                    
TPSSh     1616 1542     1618         1571  
wB97X-D   1643 1615 1540   1583     1554   1540 1571 1464
B97D3 1644   1618 1537   1584   1575       1570 1455
3-21G 3-21G* 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     1538   1497       1523 1513      
MP3       1646                  
Coupled Cluster CCSD     1597                    
CCSD(T)=FULL     1616                    
3-21G 3-21G* 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.