National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiH₄ (Silane)

Experimental Ionization Energy is 11 ± 0.02 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

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Ionization Energies in eV

Methods with predefined basis sets

composite	G4	11.230

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Ionization Energies in eV

Methods with standard basis sets

		3-21G	3-21G*	6-31G*	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	daug-cc-pVTZ
hartree fock	HF						10.629			10.589
density functional	BLYP			11.097
	M06-2X		11.468	11.383		10.728
	HSEh1PBE	11.450		11.294
	TPSSh			11.374
	wB97X-D		11.543	11.474
	B97D3	11.386							10.659
		3-21G	3-21G*	6-31G*	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			11.120	11.127
	MP3=FULL			11.149
	B2PLYP			11.280
	B2PLYP=FULLultrafine			11.280				11.093	11.603
		3-21G	3-21G*	6-31G*	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	daug-cc-pVTZ

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Ionization Energies in eV

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF									10.611

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.