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.
Resources
| Name |
Format |
Description |
Link |
|
47 |
README.txt |
https://data.nist.gov/od/ds/mds2-3559/README.txt |
|
5 |
compressed SQLite database |
https://data.nist.gov/od/ds/mds2-3559/cannabinoids.sqlite.xz |
Tags
- dft
- ccsdt
- conformer
- cannabinoids
- ab-initio