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

    Metadata Updated: September 11, 2024

    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 March 11, 2021
    Metadata Updated Date September 11, 2024
    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 September 11, 2024
    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/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 4b870b6d-05e8-44b1-a4f6-d2f996009637
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    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 df59140715e65fd56b2cd4d738cb69ab8a091e07773fc79a0be30ee459acae05
    Source Schema Version 1.1

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