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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].… Click to show full 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 unrest...
Keywords:
state search;
search using;
rpm6 iron;
rpm6;
using rpm6;
transition state
Journal Title: Bulletin of the Chemical Society of Japan
Year Published: 2018
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Journal Title: Bulletin of the Chemical Society of Japan
Year Published: 2018
Link to full text (if available)
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recommendations!