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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitrogen dioxide NO2 HNO2+ nitrous acid cation

Bonding changes

Bond type N=O changed by -1
Bond type H-O gained 1
Bond type N-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 551

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     594         612      
density functional SVWN 686   551 692       547      
BLYP     577                
B3LYP               574      
B3LYPultrafine                     579
M06-2X   571 571                
PBE1PBE     719                
HSEh1PBE 578   572 572           588  
TPSSh     579 577     602     593  
wB97X-D   582 577 578   589   586 549 597 593
B97D3 592   585     594         592
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     526   531     551      
MP2=FULL                     1326
MP3                      
MP3=FULL     673 602              
B2PLYP     562             579  
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.