Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms
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.
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Andrei F. Kazakov", "hasEmail": "mailto:andrei.kazakov@nist.gov" } |
| description | 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. |
| distribution |
[ { "mediaType": "text/csv", "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-2561/ComputedFormationEnthalpies_2022Feb.csv" }, { "mediaType": "text/plain", "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-2561/ComputedFormationEnthalpies_2022Feb.csv.sha256" } ] |
| identifier | ark:/88434/mds2-2561 |
| issued | 2023-03-18 |
| keyword |
[ "Theoretical Thermochemistry", "ab initio computations", "enthalpy of formation", "ideal gas properties", "uncertainty" ] |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2022-02-25 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://doi.org/10.1021/acs.jctc.8b00593", "https://doi.org/10.1021/acs.jpca.7b03195" ] |
| theme |
[ "Chemistry:Theoretical chemistry and modeling", "Chemistry:Thermochemical properties", "Physics:Thermodynamics" ] |
| title | Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms |
