conformational analysis Ab initio and DFT 2 Basis sets 2 Conformational analysis 2 Conformational equilibrium 2 Conformational pathways 2 Conformations 2 Cyclohexane 2 Cyclohexanones 2 DFT method 2 Density functional theory 2 Density-functional calculations 2 Energy data 2 Energy dependence 2 Experimental data 2 HF/6-31G 2 Hydroxyderivative 2 Hydroxytetrahydropyran 2 Intrinsic reaction coordinate 2 Large deviations 2 Six-membered rings 2 Tetrahydropyran 2 Transition state 2 cyclohexane 2 density functional calculations 2 six-membered rings 2 transition states 2 Density Functional Theory 1 NMR spectroscopy 1 Química 1