National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     488       502      
density functional SVWN 521   519 512     519      
BLYP     533              
B3LYP             522      
B3LYPultrafine                   526
M06-2X   505 505              
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   551         548
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     498       547      
MP2=FULL                   518
MP3=FULL     501 513            
MP4                 526  
B2PLYP     516           531  
3-21G 3-21G* 6-31G* 6-31+G** 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.