The interconversion pathways along the puckering transitions in cyclohexane were explored on the two-dimensional projection of the Cremer-Pople sphere using DFT methods and the CCSD(T), MP2, and dispersion-corrected DFT methods with various basis sets were assessed for the relative energies of local minima and transition states for the representative puckering transition pathways. The xB97X-D/cc-pVTZ and xB97X-D/def2-QZVP levels of theory well reproduced the relative energies with RMSD = 0.1 3 kcal/mol against the CCSD(T)/CBS-limit energies. The calculated activation parameters for chair to twist-boat interconversion of cyclohexane at the xB97X-D/cc-pVTZ//(PCM) M06-2X/6-31+ G(d) level of theory were consistent with the observed values. (C) 2018 Elsevier B.V. All rights reserved.