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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Aluminum atom Al AlH+ aluminum monohydride cation

Bonding changes

Bond type H-Al gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 794

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     819           824 823      
ROHF     814                    
density functional BLYP     812                    
B3LYP                 817 819      
B3LYPultrafine                         818
M06-2X   812 815                    
PBEPBE                   808      
PBE1PBE     804                    
HSEh1PBE 790   804 806               810  
TPSSh     822 824     827         829  
wB97X-D   814 810 813   816     817   775 817 817
B97D3 810   825 828   830   832       833 833
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     801   803       820 817      
MP3                          
MP3=FULL     794 809                  
MP4                       806  
B2PLYP     807                 815  
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.