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. Author manuscript; available in PMC: 2014 Nov 21.
Published in final edited form as: Org Biomol Chem. 2013 Nov 21;11(43):7595–7605. doi: 10.1039/c3ob41055b

Figure 1.

Figure 1

Geometric parameters and free energy profile for the alkaline hydrolysis of urea. These geometries were optimized at the B3LYP/6-31+G* level. The relative free energies shown for these geometries include the zero-point and thermal corrections and solvent shifts, in addition to the single-point electronic structure energies calculated from the best estimate of the gas-phase results. The best estimate of the gas-phase electronic structure energy is the extrapolated MP2/CBS energy value plus the energy shift from the MP2/aug-cc-pVDZ value to the CCSD(T)/aug-cc-pVDZ value.