{
  "@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": [
    {
      "description": "compressed SQLite database",
      "downloadURL": "https://data.nist.gov/od/ds/mds2-3559/cannabinoids.sqlite.xz",
      "mediaType": "application/octet-stream",
      "title": "SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds"
    },
    {
      "downloadURL": "https://data.nist.gov/od/ds/mds2-3559/README.txt",
      "mediaType": "text/plain",
      "title": "Brief description"
    }
  ],
  "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": {
    "@type": "org:Organization",
    "name": "National Institute of Standards and Technology"
  },
  "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"
}