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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphorus monoselenide PSe PH+ phosphorus monohydride cation

Bonding changes

Bond type P=Se lost 1
Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 -6303408

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     -6294227           -6300177 -6300191      
density functional BLYP     -6299082                    
B3LYP                 -6304817 -6304830      
B3LYPultrafine                         -6304948
M06-2X   -6275655 -6299144                    
PBEPBE                   -6303833      
PBE1PBE     -6298190                    
HSEh1PBE -6274090   -6298137 -6298165               -6304085  
TPSSh     -6298728 -6298757     -6299151         -6304683  
wB97X-D   -6275625 -6299067 -6299095   -6304781     -6304880   -6304860 -6305009 -6305010
B97D3 -6278089   -6302194 -6302225   -6307863   -6307880       -6308067 -6308069
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     -6294598   -6300449       -6300794 -6300947      
MP3                          
MP3=FULL     -6294648                    
MP4                       -6300970  
B2PLYP     -6297764                 -6303830  
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.