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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Silicon atom anion Si- SiH Silylidyne

Bonding changes

Bond type H-Si gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1557

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-pVDZ aug-cc-pVTZ
hartree fock HF     1444         1445        
density functional SVWN               1458        
BLYP     1638                  
B3LYP               1511        
B3LYPultrafine                       1580
M06-2X   1627                    
PBE1PBE     1480                  
TPSSh     1634 1590     1639     1637    
wB97X-D   1643 1628 1582   1614   1617 1582 1630   1582
B97D3 1560   1569     1559           1534
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1638   1617     1478        
MP2=FULL                       1586
MP3       1665                
MP3=FULL     1643 1608                
MP4                       1460
B2PLYP                   1636    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.