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    • NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

    Metadata Updated: September 30, 2025

    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 November 12, 2020
    Metadata Updated Date September 30, 2025
    Data Update Frequency irregular

    Metadata Source

    Harvested from Commerce Non Spatial Data.json Harvest Source

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date November 12, 2020
    Metadata Updated Date September 30, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier FDB59097465D5200E043065706813E54101
    Language en
    Data Last Modified 2016-10-01 00:00:00
    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/catalog.jsonld
    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 235b549e-731b-4d53-ae1c-8177c65e7fb4
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    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 13cc23cccee626509dbe9f2edd5c9c2c886b4f7dd9ad5c1e3329e9bf3720354b
    Source Schema Version 1.1

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