return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 1709 gas-phase atoms and small molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.

Molecules in the CCCBDB mostly have the following constraints:
Citation NIST Computational Chemistry Comparison and Benchmark Database
NIST Standard Reference Database Number 101
Release 17b, September 2015, Editor: Russell D. Johnson III
http://cccbdb.nist.gov/

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

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