NMR	Nuclear Magnetic Resonance spectroscopy
IR	Infrared spectroscopy
DFT	Density Functional Theory
MP2	Møller–Plesset second-order perturbation theory
PES	Potential Energy Surface
AIM	Atoms in Molecules
ELF	Electron Localization Function
SAPT	Symmetry-Adapted Perturbation Theory
TD-DFT	Time-Dependent Density Functional Theory
CPMD	Car–Parrinello Molecular Dynamics
BCP	Bond Critical Point
RCP	Ring Critical Point
ESIPT	Excited-State Intramolecular Proton Transfer
HOMO	Highest Occupied Molecular Orbital
LUMO	Lowest Unoccupied Molecular Orbital
CCDC	Cambridge Crystallographic Data Centre
BSSE	Basis Set Superposition Error