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 Fe(CO)₅ (Iron pentacarbonyl)

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

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Methods with standard basis sets

		6-31G*	6-31+G**	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ
hartree fock	HF	c1ov c2o		c1o c2ov		c1o c2ov
density functional	BLYP	c1o c2ov
	B3LYP	c1o c2ov		c1o c2ov		c1o c2ov
	M06-2X				c1o c2ov
	TPSSh		c1dnf c2ov					c1o c2ov
	B97D3				c1o c2ov
		6-31G*	6-31+G**	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ
Moller Plesset perturbation	MP2	c1o c2ov		c1o c2ov		c2ov
	MP2=FULL	c1o c2ov		c1o c2ov		c2ov
	MP3		c1o
	B2PLYP=FULLultrafine	c1o c2ov					c1o c2ov	c1o c2ov
Coupled Cluster	CCSD(T)					c1dnf c2o
	CCSD(T)=FULL					c1dnf c2o
		6-31G*	6-31+G**	6-311G*	6-311+G(3df,2p)	TZVP	cc-pVDZ	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	c1ov c2o		c1ov c2o		c1o c2ov	c1ov c2o
density functional	B3LYP	c1o c2ov		c1o c2ov		c1o c2ov	c1o c2ov
Moller Plesset perturbation	MP2	c1dnf c2ov		c1dnf c2ov		c1dnf c2ov	c1dnf c2ov

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.