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 CO (Carbon monoxide)

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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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.000416	-0.003368	-0.003368	-0.002261	-0.006964	-0.006964	-0.007417	-0.036660	-0.036660	-0.012818	-0.043467	-0.043467	-0.033521	-0.004040	-0.024653	-0.056086	-0.004704	-0.029016	-0.056891	-0.024653	-0.071312	-0.099250	-0.109496	-0.028953	-0.004952	-0.030804
	MP3=FULL		-0.003071	-0.003071	-0.002017	-0.006713	-0.006713	-0.007169	-0.037698	-0.037698	-0.012840	-0.044887		-0.034751	-0.003725	-0.024949		-0.004397	-0.029750			-0.074611	-0.102569	-0.112583		-0.004641	-0.031683
	MP4=FULL	-0.000301	-0.003150	-0.003150	-0.002061	-0.006715	-0.006715	-0.007173	-0.037733	-0.037733	-0.012721	-0.045069	-0.045069	-0.034874	-0.003684	-0.024861	-0.058335	-0.004339	-0.029524	-0.059177		-0.074790	-0.103150	-0.113367		-0.004582	-0.031473
	B2PLYP=FULL	-0.000125	-0.000997	-0.000997	-0.000668	-0.002059	-0.002059	-0.002191	-0.010410	-0.010410	-0.003738	-0.012418		-0.009532	-0.001191	-0.007171		-0.001390	-0.008414			-0.020040	-0.028039	-0.030925		-0.001462	-0.008919
Quadratic configuration interaction	QCISD(TQ)=FULL					-0.006695		-0.007152				-0.045059			-0.003659	-0.024944	-0.058290	-0.004319	-0.029686	-0.059132						-0.004561	-0.031631
Coupled Cluster	CCSD=FULL	-0.000298	-0.003038	-0.003038	-0.001975	-0.006611	-0.006611	-0.007062	-0.037455	-0.037455	-0.012654	-0.044622	-0.044622	-0.034640	-0.003609	-0.024670	-0.057706	-0.004261	-0.029426	-0.058543		-0.074435	-0.102258	-0.112258		-0.004499	-0.031364
	CCSD(T)=FULL	-0.000295	-0.003084	-0.003084	-0.002007	-0.006692	-0.006693	-0.007149	-0.037685	-0.037685	-0.012754	-0.045042	-0.045042	-0.034833	-0.003659	-0.024917	-0.058273	-0.004318	-0.029643	-0.059115	-0.024917	-0.074728	-0.102998	-0.113158		-0.004560	-0.032251
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ