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 CH₃NH₂ (methyl amine)

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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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.000663	-0.003404	-0.003404	-0.002466	-0.007908	-0.008805	-0.009009	-0.037152	-0.037880	-0.016621	-0.044507	-0.034322	-0.005205	-0.030632	-0.058236	-0.005862	-0.035507	-0.059303	-0.030632	-0.030458	-0.005976	-0.036521
	MP3=FULL					-0.007692		-0.016665					-0.035740	-0.004895	-0.031352
	MP4=FULL		-0.003237			-0.007707				-0.039292				-0.004861	-0.031517		-0.005513	-0.036807
	B2PLYP=FULL	-0.000198	-0.001011	-0.001011	-0.000732	-0.002331	-0.002587	-0.002647	-0.010583	-0.010801	-0.004813	-0.012747	-0.009794	-0.001539	-0.008866		-0.001734	-0.010247				-0.001768	-0.010534
Quadratic configuration interaction	QCISD(TQ)=FULL					-0.007692		-0.008774						-0.004831	-0.031453		-0.005480	-0.036993
Coupled Cluster	CCSD=FULL					-0.007610					-0.016713	-0.045948	-0.035675	-0.004776	-0.031194	-0.060343	-0.005417	-0.036454	-0.061626			-0.005530	-0.037533
	CCSD(T)=FULL					-0.007692						-0.046345	-0.035876	-0.004836	-0.031455	-0.060881	-0.005486	-0.036742	-0.062012			-0.005599	-0.037829
		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	cc-pV(T+d)Z	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ