Investigate the water-gas shift at AM1 and B3LYP/6-31G(d,p) level. Calculate the molar reaction energy, reaction enthalpy and free molar reaction enthalpy (Gibbs energy) at 0K and 298.15K for the conversion process:

Discuss the difference between the two methods and between the different energies (enthalpies). How would you characterize the influence of the vibrational temperature correction? Compare the estimated values with the experimentally determined heat of formation. Calculate the equillibrium constant at 298°C.

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