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We recognize that our process will also require an inexpensive and nonpolluting source of H2. perhaps from photovoltaic generation, but this aspect is not addressed here.
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Geometries were obtained at the B3-LYP/6-31+G(d,p) level of theory. Improved relative energies were obtained at the MP2/G3MP2Large level, with the incorporation of scaled (by 0.9806) zero-point vibrational energies (ZPVEs) derived from B3-LYP/6-31+G(d,p) frequencies.
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33646456488
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note
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We note that, in principle, reactions involving a metal-cation-containing catalyst, such as 2, give a carboxylate/alkoxide plus the protonated catalyst as products. However, our calculations indicate that there is little barrier to the regeneration of the active catalyst.
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