Abbreviations

abbreviations

abbreviation

definition

SQM

semiempirical quantum mechanical (method)

GBSA

generalized born surface approximation

DFT

density functional theory

DFA

density functional approximation

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

GCP

geometric counterpoise correction