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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
ketenyl radical HCCO CH2CO+ Ketene cation

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 803

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     863         858      
density functional SVWN 775   790 776       774      
BLYP     825                
B3LYP               815      
B3LYPultrafine                     815
M06-2X   826 826                
PBE1PBE     829                
HSEh1PBE 811   829 818           822  
TPSSh             843        
wB97X-D   819 838 828   831   830 828 833 831
B97D3 826   837     829         825
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     844   834     848      
MP3=FULL       806              
B2PLYP     834             824  
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.