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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
STO-3G 3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
hartree fock HF       1465         1580    
density functional LSDA 1753                    
SVWN                 1534    
BLYP       1470              
B3LYP                 1584    
M06-2X     1464                
PBE1PBE       1457              
TPSSh       1477 1465     1476     1523
wB97X-D     1453 1471 1459   1495   1570 1459 1513
B97D3   1459   1475     1510        
STO-3G 3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2       1448   1454     1609    
MP3         1469            
MP3=FULL       1452 1437            
STO-3G 3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.