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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1663         1612      
density functional BLYP     1605                
B3LYP               1543      
B3LYPultrafine                     1480
M06-2X   1598                  
PBE1PBE     1612                
TPSSh     1616 1542     1618     1571  
wB97X-D   1643 1615 1540   1583   1554 1540 1571 1464
B97D3 1644   1618     1584         1455
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     1538   1497     1523      
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) 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.