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Where NA and h refers to Avogadro’s number and Plank’s constant, and vi and N are the frequency of the normal mode and the number of atoms, respectively. The evaluation of enthalpy (H) and entropy (S) are shown below. The standard entropies of gas-phase species have three contributions from transitional, rotational and vibrational modes. The detailed equations to calculate the entropy has been reported by Dumesic et.al2 and can use the data from the handbook. The enthalpy of gas phase species also has three contributions. ∆H(T) = H + H + ∆H ∆H(T) = 52 RT + 32 RT(or RT for linear molecules) + R x T e − 1 Where x = , kB refers to the Boltzmann constant, vi is normal-mode vibrational frequency.

Investigation of C1 + C1 Coupling Reactions in Cobalt-Catalyzed Fischer-Tropsch Synthesis by a Combined DFT and Kinetic Isotope Study