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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Magnesium atom anion Mg- MgH magnesium monohydride

Bonding changes

Bond type H-Mg gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1459

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     1511           1789 1527      
density functional BLYP     1515                    
B3LYP                 1765 1537      
B3LYPultrafine                         1461
M06-2X   1520                      
PBEPBE                   1513      
PBE1PBE     1496                    
TPSSh     1514 1480     1516         1503  
wB97X-D   1521 1511 1477   1505     1775   1477 1501 1474
B97D3 1513   1516 1477   1509   1480       1503 1468
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     1497   1484       1807 1537      
MP3                          
MP3=FULL     1489 1457                  
B2PLYP                       1499  
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.