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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Boron atom anion B- BH Boron monohydride

Bonding changes

Bond type H-B gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1489

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-pVDZ aug-cc-pVTZ
hartree fock HF     1670           1564 1688        
density functional BLYP     1768                      
B3LYP             1641   1528 1604        
B3LYPultrafine                           1500
M06-2X   1700                        
PBEPBE                   1608        
PBE1PBE     1638                      
TPSSh     1645 1516     1874         1551    
wB97X-D   1719 1770 1585   1678     1624   1584 1646   1582
B97D3 1834   1887 1681   1791   1541       1754   1674
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-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1800   1693       1551 1631   1664    
MP2=FULL                           1602
MP3       1673                    
MP3=FULL     1646 1525                    
MP4                           1499
B2PLYP                       1545    
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-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.