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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© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

I.C.2.

Method options

Many of the pages in the CCCBDB display results as several tables with different rows for different methods and different columns for different basis sets.
If you are only interested in certain methods check or uncheck the boxes below to select which method categories to view.
Also see the page for selecting basis sets.

Limit the methods to the following

	semi-empirical	AM1, PM3
	composite	G1, G2, G2MP2, G3
	hartree fock	HF, ROHF
	density functional	BLYP, B3LYP, B3PW91
	Moller Plesset perturbation	MP2(Frozen core), MP2(Full core), MP4
	Configuration interaction	CID, CISD
	Quadratic configuration interaction	QCISD, QCISD(T)
	Coupled Cluster	CCD, CCSD, CCSD(T)
	single point	basis sets used with single point calculations
	Group additivity	group additivity methods
	molecular mechanics
	CIS
	counterpoise
	single point ion