To perform quantum-chemical calculations, including the computation of the gradients of the PES in the MTD, we used the ORCA 5 software. The level of theory in all the calculations was BLYP-D3BJ/6-31G. First, we optimized the molecular geometries of the malonaldehyde and cyclohexane with subsequent calculations of the harmonic frequencies at the chosen level of theory. From these equilibrium geometries, we started the MTD simulations, generating initial velocities of the atoms from Maxwell-Boltzmann distribution at the temperature of 300 K, and then this temperature was kept by a Berendsen thermostat with a relaxation time of 100 fs. The time step in every MTD simulation was 1 fs.