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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphorus atom anion P- PH phosphorus monohydride

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 1529

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-pVDZ aug-cc-pVTZ
hartree fock HF     1382           1377 1381        
density functional BLYP     1450                      
B3LYP                 1432 1439        
B3LYPultrafine                           1532
M06-2X   1457                        
PBEPBE                   1421        
PBE1PBE     1417                      
TPSSh     1429 1389     1438         1430    
wB97X-D   1460 1440 1397   1406     1432   1397 1443   1405
B97D3 1439   1449 1398   1412   1408       1448   1404
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-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1419   1375       1430 1426        
MP2=FULL                           1536
MP3                            
MP3=FULL     1434                      
B2PLYP                       1441    
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-pVDZ 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.