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NIST Computational Chemistry Comparison and Benchmark Database - SRD 101

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.

About this Dataset

Updated: 2024-02-22
Metadata Last Updated: 2016-10-01
Date Created: N/A
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ab initio
Dataset Owner: N/A

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Title NIST Computational Chemistry Comparison and Benchmark Database - SRD 101
Description 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.
Modified N/A
Publisher Name National Institute of Standards and Technology
Contact mailto:russell.johnson@nist.gov
Keywords ab initio , atomization enthalpy , basis functions , benchmark data , benchmarks , bond angle , bond length , cccbdb , chemistry , computational chemistry , dipole moment , electron affinity , hindered rotor , homo lumo gap , ideal gas , integrated heat capacity , isomerization enthalpies , molecular geometry , molecular polarizability , molecular vibrations , physics , point group , quantum chemistry , thermochemical data , thermochemistry , vibration frequencies , vibrational frequencies , vibrational frequency , vibrational zero point energy , zero-point energies
{
    "identifier": "FDB59097465D5200E043065706813E54101",
    "accessLevel": "public",
    "references": [
        "http:\/\/cccbdb.nist.gov\/cccbdbindex.asp",
        "http:\/\/cccbdb.nist.gov\/glossary.asp"
    ],
    "contactPoint": {
        "hasEmail": "mailto:russell.johnson@nist.gov",
        "@type": "vcard:Contact",
        "fn": "Russell Johnson"
    },
    "programCode": [
        "006:052"
    ],
    "@type": "dcat:Dataset",
    "landingPage": "https:\/\/cccbdb.nist.gov\/",
    "description": "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.",
    "language": [
        "en"
    ],
    "title": "NIST Computational Chemistry Comparison and Benchmark Database - SRD 101",
    "distribution": [
        {
            "accessURL": "https:\/\/dx.doi.org\/10.18434\/T47C7Z",
            "mediaType": "text\/html",
            "title": "DOI access for NIST Computational Chemistry Comparison and Benchmark Database - SRD 101"
        }
    ],
    "describedByType": "application\/pdf",
    "license": "https:\/\/www.nist.gov\/open\/license",
    "bureauCode": [
        "006:55"
    ],
    "modified": "2016-10-01",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "accrualPeriodicity": "irregular",
    "theme": [
        "Standards:Reference data"
    ],
    "keyword": [
        "ab initio",
        "atomization enthalpy",
        "basis functions",
        "benchmark data",
        "benchmarks",
        "bond angle",
        "bond length",
        "cccbdb",
        "chemistry",
        "computational chemistry",
        "dipole moment",
        "electron affinity",
        "hindered rotor",
        "homo lumo gap",
        "ideal gas",
        "integrated heat capacity",
        "isomerization enthalpies",
        "molecular geometry",
        "molecular polarizability",
        "molecular vibrations",
        "physics",
        "point group",
        "quantum chemistry",
        "thermochemical data",
        "thermochemistry",
        "vibration frequencies",
        "vibrational frequencies",
        "vibrational frequency",
        "vibrational zero point energy",
        "zero-point energies"
    ]
}

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