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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1572           1531 1535      
density functional BLYP     1563                    
B3LYP                 1507 1511      
B3LYPultrafine                         1447
M06-2X   1579                      
PBEPBE                   1507      
PBE1PBE     1564                    
TPSSh     1567 1502     1577         1533  
wB97X-D   1595 1568 1503   1547     1517   1503 1535 1430
B97D3 1601   1576 1503   1551   1545       1539 1425
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     1511   1475       1508 1505      
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) 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.