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
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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 ClF⁺ (clorine monofluoride cation)

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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)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	0.024884	-0.006170	-0.013618	-0.003750	-0.012575	-0.012575	-0.013626	-0.067974	-0.067974	-0.025629	-0.118197	-0.044256	-0.008038	-0.046029	-0.093615	-0.009596	-0.049314	-0.094792	-0.116617	-0.010159	-0.051375
	MP3=FULL					-0.011700		-0.019498				-0.116686	-0.043708	-0.007260	-0.044496						-0.009305	-0.049938
	MP4=FULL		-0.005718			-0.011758				-0.068093		-0.117555		-0.007315	-0.044985		-0.008840	-0.048330			-0.009380	-0.050402
	B2PLYP=FULL	-0.000057	-0.001855	-0.004085	-0.001122	-0.003740	-0.003740	-0.004048	-0.019444	-0.019444	-0.007594	-0.034138	-0.012764	-0.002405	-0.013542		-0.002861	-0.014469			-0.003026	-0.015042
Coupled Cluster	CCSD=FULL					-0.011447					-0.023477	-0.115953	-0.043433	-0.007079	-0.044037	-0.091988	-0.008562	-0.047348	-0.093150		-0.009090	-0.049416
	CCSD(T)=FULL					6.491574						-0.117278	-0.044002	-0.007283	-0.044870	-0.093385	-0.008790	-0.048196	-0.094555		-0.009327	-0.050255
		STO-3G	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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ