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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF     1444           1445 1624        
density functional BLYP     1638                      
B3LYP                 1511 1625        
B3LYPultrafine                           1580
M06-2X   1645                        
PBEPBE                   1528        
PBE1PBE     1480                      
TPSSh     1634 1590     1639         1637    
wB97X-D   1643 1628 1582   1614     1617   1582 1630   1582
B97D3 1560   1569 1536   1559   1540       1569   1534
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     1638   1617       1478 1625        
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) 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.