return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1531         1533      
ROHF     1534                
density functional SVWN 1472   1477 1453       1477      
BLYP     1520                
B3LYP               1524      
B3LYPultrafine                     1492
M06-2X   1521 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     1520         1504
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-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) TZVP 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.