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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For CH₃NNCH₃ ((E)-1,2-Dimethyldiazene)

---

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)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.001270	-0.006794	-0.006794	-0.004947	-0.016090	-0.017175	-0.017799	-0.074408	-0.075271	-0.033320	-0.068419	-0.009940	-0.059532	-0.011458	-0.070439
	MP3=FULL					-0.015670		-0.017385
	MP4=FULL		-0.006455			-0.015671				-0.078077			-0.009265	-0.061205	-0.010772	-0.072998
	B2PLYP=FULL	-0.000383	-0.002021	-0.002021	-0.001469	-0.004752	-0.005063	-0.005246	-0.021212	-0.021472	-0.009672	-0.019530	-0.002950	-0.017275	-0.003401	-0.020366
Coupled Cluster	CCSD=FULL					-0.015459						-0.071056	-0.009085	-0.060615	-0.010568	-0.072397
	CCSD(T)=FULL					-0.015637						-0.071505	-0.009217	-0.061129	-0.010717	-0.072931
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ