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Calculated Proton Affinity

15 11 04 06 09
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  
G2MP2  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1531           1533 1534      
ROHF     1534                    
density functional BLYP     1520                    
B3LYP                 1524 1526      
B3LYPultrafine                         1492
M06-2X   1531 1521                    
PBEPBE                   1507      
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       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1521   1507       1539 1529      
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 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.