National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
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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Molecules with D in CCCBDB

Click on the molecule name for links to all the data in the CCCBDB for that molecule.
Molecule Name Cation Name Anion Name
D Deuterium atom D+ Deuterium atom cation D- Deuterium atom anion
D2 Deuterium diatomic
HD Deuterium hydride
DO Hydroxyl-d
DF Hydrofluoric acid-d
DS Mercapto-d
DCl Hydrochloric acid-d
ND2 Amidogen-d2
D2O Deuterium oxide
HDO Water-d1
D2S Hydrogen sulfide-d2
DOCl Hypochlorous acid-d
ND3 Ammonia-d3
CD4 methane-d4
CH3D methane-d
CH2D2 methane-d2
CHD3 methane-d3
CD3F methylfluoride-d3
SiH2D2 silane-d2
CD3Cl methyl chloride d3
CDCl3 trichloromethane-d