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.
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 |
