pentafluoroPhICC + phenoxy,1,1-TS, Def2-SVPD, SCRF=DCM, G = -1407.151796, DG = 21.4
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Free energy of 1,1-TS -1407.151796 Free energy of phenoxy radical = -306.455338 Free energy of pentafluoroiodobenzene -1024.837486 Free energy of CC -75.791993; total = -1,407.084817. Hence 1,1-TS is 1,407.084817 - -1407.151796 = 42.0 kcal/mol lower than unbound CC, or 14.0 corrected for the energy of CC.
提供机构：
Imperial College London
创建时间：
2020-12-30
