National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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