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.F.1. (I.A.4.)

List of which barriers to internal rotation calculations are completed at B3LYP /aug-cc-pVTZ

Species	Name	Rotor type
H2O2	Hydrogen peroxide	OH
H2O2+	Hydrogen peroxide cation	OH
CH3OH+	Methyl alcohol cation	OH
CuCN	Copper cyanide	CuCN
CH3CH2NH2	Ethylamine	NH2
O3H+	protonated ozone	OH
HSSSH	trisulfane	SH
HOClO	Chlorous acid	OClOH
HOCH2CN	cyanomethanol	OH
CHOCH2OH	hydroxy acetaldehyde	CHO
C3H7OH	1-Propanol	CH2CH3
FONO	Nitrosyl hypofluorite	NO
FOOF	Perfluoroperoxide	OF
ClOOCl	Dichlorine dioxide	OCl
H2SO4	Sulfuric acid	OH
H2SO4	Sulfuric acid	OH