SE	Substituent effect
3D	Three-dimensional
DFT	Density Functional Theory
HOMA	Harmonic Oscillator Model of Aromaticity
CCDC	Cambridge Crystallographic Data Center
PES	Potential Energy Surface
cSAR	Substituent Active Region parameter
PT	Proton transfer
CPMD	Car–Parrinello Molecular Dynamics
MD	Molecular dynamics