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.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For NaF (sodium fluoride)

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Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ
Moller Plesset perturbation	MP2=FULL	-0.039258	-0.003604	-0.004674	-0.002946	-0.005239	-0.005239	-0.006458	-0.150329	-0.150329	-0.016077	-0.092629	-0.004260	-0.024675	-0.044594	-0.006070	-0.027324	-0.057923	-0.226685	-0.337459
	MP3=FULL					-0.004955		-0.033105				-0.092809	-0.004058	-0.025103					-0.231204	-0.342035
	MP4=FULL		-0.003415			-0.005190				-0.152133			-0.004186	-0.025647		-0.006028	-0.028503		-0.232568	-0.346325
	B2PLYP=FULL	-0.013110	-0.001158	-0.001489	-0.000961	-0.001678	-0.001678	-0.002104	-0.045583	-0.045583	-0.005074	-0.028423	-0.001316	-0.007541		-0.001962	-0.008427		-0.067088	-0.099846
Quadratic configuration interaction	QCISD(TQ)=FULL					-0.005161		-0.006446					-0.004169	-0.025686	-0.046670	-0.006117	-0.028689	-0.060112
Coupled Cluster	CCSD=FULL					-0.005069					-0.016511	-0.094384	-0.004117	-0.025329	-0.046153	-0.006032	-0.028287	-0.060791	-0.231841	-0.342348
	CCSD(T)=FULL					-0.005180						-0.095913	-0.004175	-0.025703	-0.046649	-0.006105	-0.028681	-0.061388	-0.232545	-0.346084
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pCVDZ	cc-pCVTZ