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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III.F.2.

Completed calculations for ZnCH₃ (Zinc monomethyl)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.

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Methods with predefined basis sets

semi-empirical	AM1	ov
	PM3	ov
composite	G1	e
	G2MP2	e
	G2	e
	CBS-Q	e

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Methods with standard basis sets

		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov				ov
	ROHF	ov	ov	ov	ov	ov	ov	ov	ov	ov
density functional	LSDA	ov	ov	ov	ov	ov	ov	ov	ov	ov
	BLYP	ov	ov	ov	ov	ov	ov	ov	ov	ov
	B1B95		ov	ov	ov	ov	ov	ov	ov	ov
	B3LYP	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov
	B3LYPultrafine				ov										ov
	B3PW91	ov	ov	ov	ov	ov	ov	ov	ov	ov
	mPW1PW91	ov	ov	ov	ov	ov	ov	ov	ov	ov
	M06-2X		ov		ov						ov
	PBEPBE	ov	ov	ov	ov	ov	ov	ov	ov	ov
	PBE1PBE				ov
	HSEh1PBE	ov			ov		ov							ov
	TPSSh				ov		ov			ov				ov
	wB97X-D		ov		ov		ov		ov			ov	ov	ov	ov
	B97D3	ov			ov		ov		ov		ov	ov		ov	ov	ov
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	ov	ov	ov	ov	ov	ov	ov	ov	ov		ov
	MP2=FULL	ov	ov	ov	ov	ov	ov	ov	ov	ov
	ROMP2		ov	ov	ov	o	ov	ov	ov	o
	MP3				ov		o
	MP3=FULL				ov		ov
	MP4	ov			ov				ov
	B2PLYP				ov									ov
	B2PLYP=FULLultrafine				ov								ov	ov	ov
Configuration interaction	CID	ov	ov	ov	ov			ov
	CISD	ov	ov	ov	ov			ov
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	ov	ov	ov	ov	ov	ov	ov	ov	ov
	QCISD(T)				ov
Coupled Cluster	CCD	ov	ov	ov	ov	ov	ov	ov	ov	ov
	CCSD(T)				ov
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ

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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	ov		ov		ov	ov			ov
	ROHF	ov		ov		ov	ov
density functional	B3LYP	ov		ov		ov	ov			ov
	PBEPBE									ov
Moller Plesset perturbation	MP2	ov		ov		ov	ov			ov
	ROMP2	ov		ov		ov	ov

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Single point energy calculations (select basis sets)

		aug-cc-pVTZ
Moller Plesset perturbation	MP2FC// MP2FC/6-31G*	e
Coupled Cluster	CCSD// MP2FC/6-31G*	e
	CCSD(T)// MP2FC/6-31G*	e

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.