Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case
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DOI: 10.1246/bcsj.20180119
Abstract: We present a reparameterization of PM6 (rPM6) for Fe in a similar procedure to that for Mn in our previous work [T. Saito, Y. Takano, Chem. Lett. 2017, 46, 1567]. The performance of the spin… read more here.
Keywords: state search; search using; rpm6 iron; rpm6 ... See more keywords