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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
imidizolyl anion C3H3N2- C3H4N2 2H-Imidazole

Bonding changes

Bond type H-C changed by +2
Bond type H-N lost 1
Bond type N-N lost 1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

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               1250      
density functional SVWN 1203   1214 1165              
BLYP     1451                
B3LYP               1208      
M06-2X   1419 1225                
PBE1PBE     1238                
HSEh1PBE 1223     1044           1222  
TPSSh             1452        
wB97X-D   1449 1443 1394   1422   1404 1394 1414 1397
B97D3 1468   1459     1435         1403
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     1422   1399     1187      
B2PLYP     1235                
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.