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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Beryllium atom anion Be- BeH beryllium monohydride

Bonding changes

Bond type H-Be gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1517

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     1701           1621 1618        
density functional BLYP     1685                      
B3LYP                 1612 1614        
B3LYPultrafine                           1557
M06-2X   1644                        
PBEPBE                   1593        
PBE1PBE     1668                      
TPSSh     1673 1570     1673         1597    
wB97X-D   1641 1679 1570   1612     1603   1570 1600   1564
B97D3 1637   1677 1560   1607   1562       1592   1548
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     1686   1601       1633 1621        
MP2=FULL                           1579
MP3       1694                    
MP3=FULL     1676 1566                    
MP4                           1547
B2PLYP                       1604    
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.