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. 2021 Jul 27;22(15):8033. doi: 10.3390/ijms22158033
DFT Density Functional Theory
DQMC Diffusion Quantum Monte Carlo
CPMD Car-Parrinello Molecular Dynamics
CC Coupled Cluster
HOMA Harmonic Oscillator Model of Aromaticity
AIM Atoms In Molecules
SAPT Symmetry-Adapted Perturbation Theory
NMR Nucleic Magnetic Resonance
IR Infrared spectrum
PES Potential Energy Surface
TS Transition State
SSP Second-order Saddle Point
HB hydrogen bond
PT Proton Transfer
MP2 Møller-Plesset second-order perturbation theory
BCP Bond Critical Point
RCP Ring Critical Point
BSSE Basis Set Superposition Error
2D two-dimensional