SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds
The data set contains the data for 20 cannabinoids and cannabinoid-related compounds computed with quantum-chemical methods. This includes the optimized geometries for the conformers and the corresponding rotational constants, vibrational frequencies, and electronic energies.
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SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds
APPLICATION/OCTET-STREAM -
Brief description
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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 | The data set contains the data for 20 cannabinoids and cannabinoid-related compounds computed with quantum-chemical methods. This includes the optimized geometries for the conformers and the corresponding rotational constants, vibrational frequencies, and electronic energies. |
| distribution |
[ { "title": "SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds", "mediaType": "application/octet-stream", "description": "compressed SQLite database", "downloadURL": "https://data.nist.gov/od/ds/mds2-3559/cannabinoids.sqlite.xz" }, { "title": "Brief description", "mediaType": "text/plain", "downloadURL": "https://data.nist.gov/od/ds/mds2-3559/README.txt" } ] |
| identifier | ark:/88434/mds2-3559 |
| issued | 2024-09-19 |
| keyword |
[ "CCSD(T)", "DFT", "ab initio", "cannabinoids", "conformer" ] |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2024-09-16 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| theme |
[ "Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling", "Chemistry:Thermochemical properties" ] |
| title | SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds |
