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Calculated Proton Affinity

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

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1456

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     1572         1531      
density functional BLYP     1563                
B3LYP               1507      
B3LYPultrafine                     1447
M06-2X   1551                  
PBE1PBE     1564                
TPSSh     1567 1502     1577     1533  
wB97X-D   1595 1568 1503   1547   1517 1503 1535 1430
B97D3 1601   1576     1551         1425
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     1511   1475     1508      
MP3                      
MP3=FULL     1560 1510              
Coupled Cluster CCSD     1540                
CCSD(T)=FULL     1562                
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.