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 LiO^- (lithium oxide anion)

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Methods with standard basis sets

		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2=FULL	-0.002153	-0.002153	-0.001361	-0.003461	-0.003460	-0.005542	-0.032350	-0.032350	-0.008733	-0.002426	-0.025181	-0.047098	-0.010801	-0.025181
	MP3=FULL				-0.003553		-0.030385
Coupled Cluster	CCSD(T)=FULL				1.338246								-0.050578
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVTZ	cc-pV(T+d)Z