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 H₂SO₄ (Sulfuric acid)

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Methods with standard basis sets

		6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	TZVP	cc-pVTZ	cc-pV(T+d)Z	cc-pCVTZ
Moller Plesset perturbation	MP2=FULL	-0.025077	-0.025393	-0.027148	-0.195814	-0.196047	-0.098675	-0.091902	-0.155453	-0.381191
	MP3=FULL	-0.023802		-0.047990
	MP4=FULL									-0.384749
Coupled Cluster	CCSD=FULL								-0.154504
	CCSD(T)=FULL	-0.023921					-0.100284			-0.383907
		6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	TZVP	cc-pVTZ	cc-pV(T+d)Z	cc-pCVTZ