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
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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 CH₃CH₂CH₂Br (n-propyl bromide)

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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)	cc-pVDZ	cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.001426	-0.008310	-0.015271	-0.014770	-0.041904	-0.043242	-0.044254	-0.450401	-0.451453	-0.109737	-0.016046	-0.094419
	MP3=FULL					-0.039874
Coupled Cluster	CCSD(T)=FULL					-0.040633						-0.014986	-0.087671
		STO-3G	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