Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry
Futtaim Alhanzal, Nabil Joudieh, Khansaa Hussein, N. Chamoun
Topics & Concepts
PolarizabilityChemistryBasis setSpectral lineComputational chemistryPhysical chemistryDensity functional theoryMoleculeOrganic chemistryPhysicsAstronomyFullerene Chemistry and ApplicationsSynthesis and Properties of Aromatic CompoundsAdvanced Chemical Physics Studies