{"@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"}