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    • NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

    Metadata Updated: July 29, 2022

    The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    http://cccbdb.nist.gov/cccbdbindex.asp
    http://cccbdb.nist.gov/glossary.asp

    Dates

    Metadata Created Date March 11, 2021
    Metadata Updated Date July 29, 2022
    Data Update Frequency irregular

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date March 11, 2021
    Metadata Updated Date July 29, 2022
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier FDB59097465D5200E043065706813E54101
    Language en
    Data Last Modified 2016-10-01
    Category Standards:Reference data
    Public Access Level public
    Data Update Frequency irregular
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Data Dictionary Type application/pdf
    Harvest Object Id 14254ba8-9aed-46bd-8685-032cf6584590
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    Homepage URL https://cccbdb.nist.gov/
    License https://www.nist.gov/open/license
    Program Code 006:052
    Related Documents http://cccbdb.nist.gov/cccbdbindex.asp, http://cccbdb.nist.gov/glossary.asp
    Source Datajson Identifier True
    Source Hash 5ed886ee4fbfd09065014dd502574521f976a4fb
    Source Schema Version 1.1

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