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EFMO-RHF/6-31G(d) barrier for chorismate mutase.

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posted on 2013-04-12, 00:18 authored by Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

S15FD3 and S15FD3_FMO are EFMO:S and FMO:S, respectively, both with , and the dimer approximation in region (Equation 11). S15FD1 is similar to S15FD3 but without the dimer approximation in region . S20FD3 is also similar to S15FD3 but with , instead. Finally, L15FD3 is EFMO:L with , and the dimer approximation (FDD) in region .

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