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 SiGe (Silicon Germanium)

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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	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.003307	-0.009173	-0.023650	-0.016360	-0.042599	-0.042599	-0.044339	-0.520299	-0.520299	-0.116054	-0.609043	-0.172549	-0.015033	-0.115512	-0.118381	-0.016969	-0.122367	-0.121259	-0.017480	-0.124784
	MP3=FULL					-0.040491		-0.042226				-0.544589	-0.143661	-0.013452	-0.104650					-0.015672	-0.112953
	MP4=FULL		-0.008825			-0.042889				-0.504543		-0.589644		-0.014638	-0.115747		-0.016607	-0.122358		-0.017122	-0.124715
	B2PLYP=FULL	-0.001311	-0.002886	-0.007456	-0.005120	-0.014039	-0.014039	-0.014572	-0.156456	-0.156456	-0.037748	-0.183064	-0.051988	-0.004819	-0.035334		-0.005422	-0.037330		-0.005580	-0.038037
Quadratic configuration interaction	QCISD(TQ)=FULL					-0.040982		-0.043696				-0.572632		-0.014016	-0.106802		-0.015871	-0.118344	-0.115813	-0.016363	-0.120643
Coupled Cluster	CCSD=FULL					-0.040718					-0.108068	-0.564882	-0.152997	-0.013518	-0.107745	-0.107964	-0.015321	-0.114112	-0.110451	-0.015798	-0.116336
	CCSD(T)=FULL					-0.042307						-0.573726	-0.156150	-0.014276	-0.111335	-0.111487	-0.016174	-0.117693	-0.114007	-0.016673	-0.119980
		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	daug-cc-pVDZ	daug-cc-pVTZ