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.
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DOI access for NIST Computational Chemistry Comparison and Benchmark Database - SRD 101
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Karl K. Irikura",
"@type": "vcard:Contact",
"hasEmail": "mailto:karl.irikura@nist.gov"
}
|
| describedByType | application/pdf |
| 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. |
| distribution |
[
{
"title": "DOI access for NIST Computational Chemistry Comparison and Benchmark Database - SRD 101",
"accessURL": "https://dx.doi.org/10.18434/T47C7Z",
"mediaType": "text/html"
}
]
|
| identifier | FDB59097465D5200E043065706813E54101 |
| 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"
]
|
| landingPage | https://cccbdb.nist.gov/ |
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2016-10-01 00:00:00 |
| programCode |
[
"006:052"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| references |
[
"http://cccbdb.nist.gov/cccbdbindex.asp",
"http://cccbdb.nist.gov/glossary.asp"
]
|
| theme |
[
"Standards:Reference data"
]
|
| title | NIST Computational Chemistry Comparison and Benchmark Database - SRD 101 |
