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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Silyl radical SiH3 SiH4+ Silane cation

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 571
G4 585

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     558         574      
density functional SVWN 548     589       595      
BLYP     594                
B3LYP             608 606      
M06-2X   4395 568                
HSEh1PBE 543   579 598              
TPSSh     587 603     612     615  
wB97X-D   570 581 600   606   607 600 611 612
B97D3 569         627          
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     561   562     597      
MP2=FULL                     600
MP3                      
MP3=FULL     565 596              
B2PLYP     575             602  
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.