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 SiF₅^- (silicon pentafluoride anion)

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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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ
Moller Plesset perturbation	MP2=FULL	-0.003556	-0.016679	-0.023332	-0.011097	-0.027303	-0.027303	-0.030761	-0.218054	-0.218054	-0.057503	-0.281660	-0.119550	-0.019776		-0.026470	-0.140786	-0.051472	-0.174971	-0.189911	-0.213651	-0.381084	-0.388143
	MP3=FULL					-0.026260		-0.029772				-0.283669	-0.121112	-0.018651	-0.125499			-0.051476	-0.175505	-0.190921	-0.214962	-0.383446	-0.390864
	MP4=FULL		-0.015754			-0.026808				-0.219751		-0.286155		-0.018801	-0.126993	-0.025686	-0.142140	-0.052301	-0.178037	-0.193323	-0.215887	-0.386431	-0.393815
	B2PLYP=FULL	-0.001139	-0.004996	-0.007063	-0.003342	-0.008205	-0.008205	-0.009207	-0.062653	-0.062653	-0.017134	-0.081296	-0.034235	-0.005904	-0.036909	-0.007924	-0.041122	-0.015400	-0.051373	-0.055614	-0.061923	-0.109886	-0.111897
Coupled Cluster	CCSD=FULL					-0.026284					-0.056754	-0.283539	-0.121144	-0.018497	-0.125421	-0.025328	-0.140626	-0.051531	-0.175616	-0.190931	-0.214745	-0.382815	-0.390139
	CCSD(T)=FULL					-0.026781						-0.285987	-0.122113	-0.018821	-0.126956	-0.025740	-0.142146	-0.052241	-0.177830	-0.193137	-0.215695	-0.386042	-0.393417
		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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ