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Calculated Proton Affinity

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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 G4 804

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     819           824       822
ROHF     814                    
density functional BLYP     812                    
B3LYP                 817        
B3LYPultrafine                       818  
M06-2X   812 815                    
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   833 833  
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     802   803       820        
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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-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                 823
density functional B3LYP                 819
PBEPBE                 808
Moller Plesset perturbation MP2                 817
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.