National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     595           612       615
density functional BLYP     577                    
B3LYP                 574        
B3LYPultrafine                       579  
M06-2X   578 571                    
PBE1PBE     573                    
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   589 587   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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     526   531       551        
MP2=FULL                       1349  
MP3=FULL       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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 615
density functional B3LYP                 581
PBEPBE                 580
Moller Plesset perturbation MP2                 567
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.