| abbreviation | definition |
|---|---|
| SQM | semiempirical quantum mechanical (method) |
| GBSA | generalized born surface approximation |
| DFT | density functional theory |
| FF | force field |
| CREST | conformer rotamer ensemble search tool |
| CENSO | command-line energetic sorting |
| NMR | nuclear magnetic resonance |
| OR | optical rotatory dispersion |
| GFN | Geometry Frequency Noncovalent interaction |
| GCP | geometric counterpoise correction |