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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G3B3 1469
G4 1475

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
hartree fock HF     1465           1580 1712    
density functional BLYP     1470                  
B3LYP                 1584 1522    
M06-2X   1451                    
PBEPBE                   1501    
PBE1PBE     1457                  
TPSSh     1477 1465     1476         1523
wB97X-D   1453 1471 1459   1495     1570   1459 1513
B97D3 1459   1475 1459   1510   1502       1521
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
Moller Plesset perturbation MP2     1448   1454       1609 1723    
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 Def2TZVPP cc-pVDZ 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.