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Calculated Proton Affinity

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Name Species   Species Name
aluminum monohydride anion AlH- AlH2 aluminum dihydride

Bonding changes

Bond type H-Al changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1 1495
G2MP2 1498
G4 1470

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     1531           1533       1505
ROHF     1534                    
density functional BLYP     1520                    
B3LYP                 1524        
B3LYPultrafine                       1492  
M06-2X   1531 1521                    
PBE1PBE     1510                    
HSEh1PBE 1500   1510 1492             1509    
TPSSh     1528 1513     1532       1529    
wB97X-D   1530 1521 1504   1513     1522 1504 1520 1499  
B97D3 1520   1530 1512   1520   1511 1532   1529 1504  
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     1521   1507       1539        
MP3       1527                  
MP3=FULL     1516 1511                  
MP4                     1516    
B2PLYP     1522               1521    
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                 1534
density functional B3LYP                 1526
PBEPBE                 1507
Moller Plesset perturbation MP2                 1529
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.