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. 2016 Dec 1;21(12):1650. doi: 10.3390/molecules21121650
DFT Density Functional Theory
HOMO Higher Occupied Molecular Orbital
LUMO Lower Unoccupied Molecular Orbital
KID Koopmans in DFT
IEF-PCM Integral Equation Formalism-Polarized Continuum Model
SMD Solvation Model Density
SCF Self Consistent Field
ASD Atomic Spin Density
MBS Minimum Basis Set