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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G4 505

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     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* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     498         547      
MP2=FULL                     518
MP3                      
MP3=FULL     501 513              
MP4                   526  
B2PLYP     516             531  
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.