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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphorus monoxide PO HPO+ HPO cation

Bonding changes

Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 558

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     611           614 606      
density functional BLYP     612                    
B3LYP                 593 599      
B3LYPultrafine                         592
M06-2X   585 581                    
PBEPBE                   603      
PBE1PBE     594                    
HSEh1PBE 563   594 576               595  
TPSSh     609 598     619         611  
wB97X-D   602 596 585   602     593   585 599 594
B97D3 591   621 609   624   616       620 614
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         579         569      
MP3                          
MP3=FULL     570 570                  
MP4                       577  
B2PLYP     586                 589  
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.