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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Calcium atom anion Ca- CaH Calcium monohydride

Bonding changes

Bond type H-Ca gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 1478
G4 1483

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 cc-pVDZ cc-pVTZ
hartree fock HF     1465           1580    
density functional BLYP     1470                
B3LYP                 1584    
M06-2X   1451                  
PBE1PBE     1457                
TPSSh     1477 1466     1476       1523
wB97X-D   1453 1471 1459   1495     1570 1459 1513
B97D3 1459   1475 1459   1510   1502 1574   1521
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2     1448   1454       1609    
MP3       1469              
MP3=FULL     1452 1437              
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 1712
density functional B3LYP                 1522
PBEPBE                 1501
Moller Plesset perturbation MP2                 1723
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.