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.e.3.

List of deuterated species in the CCCBDB

Undeuterated		Deuterated
Species	Name	Species	Name
H-	Hydrogen atom anion	D-	Deuterium atom anion
H	Hydrogen atom	D	Deuterium atom
H+	Hydrogen atom cation	D+	Deuterium atom cation
H2	Hydrogen diatomic	HD	Deuterium hydride
		D2	Deuterium diatomic
CH4	Methane	CH3D	methane-d
		CH2D2	methane-d2
		CHD3	methane-d3
		CD4	methane-d4
NH2	Amino radical	ND2	Amidogen-d2
NH3	Ammonia	ND3	Ammonia-d3
OH	Hydroxyl radical	DO	Hydroxyl-d
H2O	Water	HDO	Water-d1
		D2O	Deuterium oxide
HF	Hydrogen fluoride	DF	Hydrofluoric acid-d
HS	Mercapto radical	DS	Mercapto-d
H2S	Hydrogen sulfide	D2S	Hydrogen sulfide-d2
HCl	Hydrogen chloride	DCl	Hydrochloric acid-d
CH3F	Methyl fluoride	CD3F	methylfluoride-d3
HOCl	hypochlorous acid	DOCl	Hypochlorous acid-d
CHCl3	Chloroform	CDCl3	trichloromethane-d