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    • Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms

    Metadata Updated: April 1, 2023

    This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation are computed using the ab initio-based protocol reported in the references below. The other properties are calculated by statistical thermodynamics using the "rigid rotor - harmonic oscillator" approximation. The conformational contributions are found by the Gibbs energy averaging of the properties of the conformers.

    Access & Use Information

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

    Downloads & Resources

    References

    https://doi.org/10.1021/acs.jctc.8b00593
    https://doi.org/10.1021/acs.jpca.7b03195

    Dates

    Metadata Created Date April 1, 2023
    Metadata Updated Date April 1, 2023

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date April 1, 2023
    Metadata Updated Date April 1, 2023
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2561
    Data First Published 2023-03-18
    Language en
    Data Last Modified 2022-02-25 00:00:00
    Category Physics:Thermodynamics, Chemistry:Theoretical chemistry and modeling, Chemistry:Thermochemical properties
    Public Access Level public
    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
    Harvest Object Id 611ec6e1-87d7-4f2b-8b3b-c4861e0e42f6
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    License https://www.nist.gov/open/license
    Program Code 006:045
    Related Documents https://doi.org/10.1021/acs.jctc.8b00593, https://doi.org/10.1021/acs.jpca.7b03195
    Source Datajson Identifier True
    Source Hash 3904740d9d89876e7f7db6035de57e656c7bb5e8
    Source Schema Version 1.1

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