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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphorus atom P PH+ phosphorus monohydride cation

Bonding changes

Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 614

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     559         571      
density functional SVWN 551     597       600      
BLYP     639                
B3LYP               638      
B3LYPultrafine                     643
M06-2X   622 622                
PBE1PBE     602                
HSEh1PBE 553   604 608           618  
TPSSh     617 621     631     632  
wB97X-D   620 626 630   636   635 630 641 641
B97D3 585   630     636         641
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     574   577     597      
MP3                      
MP3=FULL     584                
MP4                   609  
B2PLYP     615             630  
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.