Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange
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DOI: 10.1002/jcc.26056
Abstract: Prediction of accurate geometries is a prerequisite for accurate prediction of molecular properties. Impact of Hartree Fock (HF) exchange (a0) on geometry in the framework of DFT is investigated by monitoring dihedral angles, bond length… read more here.
Keywords: barriers dimeric; global hybrids; torsional energy; energy barriers ... See more keywords
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
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DOI: 10.1007/s00214-018-2383-0
Abstract: Biphenyl is a prototype molecule, the study of which is important for a proper understanding of stereo-electronic effects. In the gas phase it has an equilibrium central torsion angle of ~ 45° and shows both a… read more here.
Keywords: energy; torsional energy; study; perpendicular torsional ... See more keywords