Skip to main content
. 2022 Oct 18;23(20):12439. doi: 10.3390/ijms232012439
DFT Density Functional Theory
PCM Polarizable Continuum Model
QTAIM Quantum Theory of Atoms In Molecules
NCI Non-Covalent Interactions index
HB Hydrogen Bond
GP Gas Phase
PT Proton Transfer
BCP Bond Critical Point
RCP Ring Critical Point
RDG Reduced Density Gradient
CCDC Cambridge Crystallographic Data Centre
PES Potential Energy Surface