return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
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The CCCBDB contains:

Experimental and computed (quantum mechanics) thermochemical data for a selected set of 1968 gas-phase atoms and small molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.
Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities

Molecules in the CCCBDB mostly have the following constraints:
Citation NIST Computational Chemistry Comparison and Benchmark Database
NIST Standard Reference Database Number 101
Release 20, August 2019, Editor: Russell D. Johnson III
http://cccbdb.nist.gov/
DOI:10.18434/T47C7Z

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The CCCBDB will be unavailable for a few hours each day 20 and 21 Nov 2019 for upkeep.

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Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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