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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Formyl radical HCO H2CO+ formaldehyde 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 600

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         684         682       684
density functional LSDA 804     620 618   606             610
SVWN   626     618 604       606        
BLYP         646                 635
B1B95                           644
B3LYP                   631       636
B3LYPultrafine                         631  
B3PW91                           641
mPW1PW91                           644
M06-2X     629   629                  
PBEPBE                           635
PBE1PBE         643                  
HSEh1PBE   647     643 633           638    
TPSSh         653 643     659     648    
wB97X-D     650   646 636   643   640 636 645 641  
B97D3   658     656     652         646  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         588   584     593       587
MP3           647                
MP3=FULL         630 633                
B2PLYP         629             624    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                           643
Coupled Cluster CCSD                            
CCSD(T)                           635
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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.