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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© 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.

I.B.1.d.2.

Bonds types in CCCBDB

All species with O-O bond.

Species	Name	List all bonds	Experimental data
O2--	dioxygen dianion	List all bonds	Experimental data
HO2	Hydroperoxy radical	List all bonds	Experimental data
HO2-	Hydroperoxy anion	List all bonds	Experimental data
HO2+	Hydroperoxy cation	List all bonds	Experimental data
H2O2	Hydrogen peroxide	List all bonds	Experimental data
H2O2+	Hydrogen peroxide cation	List all bonds	Experimental data
H2OO	water oxide	List all bonds	Experimental data
H3O2+	hydrogen peroxide, protonated	List all bonds	Experimental data
LiO2	Lithium dioxide	List all bonds	Experimental data
NaO2	Sodium superoxide	List all bonds	Experimental data
O3	Ozone	List all bonds	Experimental data
O3H+	protonated ozone	List all bonds	Experimental data
CH2O2	Dioxirane	List all bonds	Experimental data
H2COO	Dioxymethyl radical	List all bonds	Experimental data
H2COO+	dioxymethyl cation	List all bonds	Experimental data
H2O3	Hydrogen trioxide	List all bonds	Experimental data
CH2OOH	CH2OOH radical	List all bonds	Experimental data
CH3OO	methylperoxy radical	List all bonds	Experimental data
CH3OO-	methylperoxy anion	List all bonds	Experimental data
CH3OO+	methylperoxy cation	List all bonds	Experimental data
CH3OOH	Methyl peroxide	List all bonds	Experimental data
FOO	Dioxygen monofluoride radical	List all bonds	Experimental data
ClOO	chloroperoxy radical	List all bonds	Experimental data
ClOO+	chloroperoxy cation	List all bonds	Experimental data
BrOO	Bromine dioxide	List all bonds	Experimental data
HOCH2OOH	hydroxy methyl peroxide	List all bonds	Experimental data
C2H5OO	ethylperoxy radical	List all bonds	Experimental data
CH3OOCH3	dimethylperoxide	List all bonds	Experimental data
FOOF	Perfluoroperoxide	List all bonds	Experimental data
ClOOCl	Dichlorine dioxide	List all bonds	Experimental data
HOONO2	peroxy nitric acid	List all bonds	Experimental data
CH3C(O)OO	acetyl peroxy radical	List all bonds	Experimental data
C2H4O3	1,2,3-trioxolane	List all bonds	Experimental data
C2H4O3	trioxolane124	List all bonds	Experimental data
C3H8O2	Hydroperoxide, 1-methylethyl	List all bonds	Experimental data