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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     594           612 615      
density functional BLYP     577                    
B3LYP                 574 581      
B3LYPultrafine                         579
M06-2X   578 571                    
PBEPBE                   580      
PBE1PBE     703                    
HSEh1PBE 578   572 572               588  
TPSSh     579 577     602         593  
wB97X-D   582 577 578   589     586   549 597 593
B97D3 592   585 581   594   589       599 592
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     526   531       551 568      
MP2=FULL                         523
MP3                          
MP3=FULL     544 602                  
B2PLYP     562                 579  
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.