National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

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

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G* TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
hartree fock HF     558   574 580    
density functional BLYP     594          
M06-2X   560 568          
HSEh1PBE 543   579          
TPSSh     587          
wB97X-D   570 581         612
B97D3 569           660  
3-21G 3-21G* 6-31G* 6-311G* TZVP Def2TZVPP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     561 562        
MP3=FULL     565          
B2PLYP     575          
3-21G 3-21G* 6-31G* 6-311G* TZVP Def2TZVPP 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.