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    • NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141

    Metadata Updated: September 30, 2025

    Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations.

    Access & Use Information

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

    Downloads & Resources

    References

    http://physics.nist.gov/PhysRefData/DFTdata/intro.html

    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 FDB59097467C5200E043065706813E54132
    Language en
    Data Last Modified 2009-03-01 00:00:00
    Category Atomic / molecular / quantum, Standards:Reference data, Physics:Condensed matter, Physics:Electron physics
    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
    Harvest Object Id bec8f54e-4ce7-436e-b9ed-4bbad4ad55ff
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    Homepage URL https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations
    License https://www.nist.gov/open/license
    Program Code 006:052
    Related Documents http://physics.nist.gov/PhysRefData/DFTdata/intro.html
    Source Datajson Identifier True
    Source Hash ff3ddc5259737be826613fca3b0e6c6cfddeed519522f0c2bf40a4c774fc653e
    Source Schema Version 1.1

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