Abbreviations

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