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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Aluminum atom anion Al- AlH aluminum monohydride

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  
G3MP2  
G4 1591

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ aug-cc-pVTZ
hartree fock HF         1662           1671 1672        
density functional LSDA 2698 1424 1560 1539                        
BLYP         1674                      
B3LYP                     1681 1682        
B3LYPultrafine                               1568
M06-2X     1677                          
PBEPBE                       1660        
PBE1PBE         1655                      
TPSSh         1668 1629     1672         1671    
wB97X-D     1674   1666 1626   1646     1672   1626 1668   1617
B97D3   1675     1680 1627   1651   1627       1681   1613
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         1671   1646       1701 1680        
MP3                                
MP3=FULL         1674 1644                    
B2PLYP                           1674    
STO-3G 3-21G 3-21G* 6-31G 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-pVDZ 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.