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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) 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* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     498           547        
MP2=FULL                          
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) 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.