National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Nitric oxide NO HNO+ Nitrosyl hydride cation

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 505

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     488         502 509      
density functional BLYP     533                  
B3LYP               522 528      
B3LYPultrafine                       526
M06-2X   495 505                  
PBEPBE                 541      
PBE1PBE     522                  
HSEh1PBE 512   522 521             535  
TPSSh     531 530   549         543  
wB97X-D   512 521 521 532     531   502 539 536
B97D3 531   543 539 551   547       553 548
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     498         547        
MP3=FULL     501 513                
MP4                     526  
B2PLYP     516               531  
3-21G 3-21G* 6-31G* 6-31+G** 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.