{
    "identifier": "ark:\/88434\/mds2-3559",
    "accessLevel": "public",
    "contactPoint": {
        "hasEmail": "mailto:[email protected]",
        "fn": "Andrei F. Kazakov"
    },
    "programCode": [
        "006:045"
    ],
    "landingPage": "",
    "title": "SQLite database with the results of quantum-chemical calculations for 20 cannabinoids and cannabinoid-related compounds",
    "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.",
    "language": [
        "en"
    ],
    "distribution": [
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3559\/cannabinoids.sqlite.xz",
            "description": "compressed SQLite database",
            "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"
        }
    ],
    "bureauCode": [
        "006:55"
    ],
    "modified": "2024-09-16 00:00:00",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "theme": [
        "Chemistry:Thermochemical properties",
        "Chemistry:Chemical thermodynamics and chemical properties",
        "Chemistry:Theoretical chemistry and modeling"
    ],
    "keyword": [
        "DFT",
        "ab initio",
        "CCSD(T)",
        "conformer",
        "cannabinoids"
    ]
}