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STO-3G MO calculations on structures and internal rotational barriers of phenol, benzoyl X(X = H, F, CH3, CN, OCH3), acetyl fluoride, acetyl cyanide, and carbonyl cyanide

Materials ScienceEngineeringNatural SciencesBenzoyl XChemical BondPhysical ChemistrySto-3g Mo CalculationsComputational ChemistryQuantum ChemistryChemistryInternal Rotational BarriersElectronic StructureCrystal Structure Design