Quantitative assessment of reparameterized PM6 (rPM6) for hydrogen abstraction reactions
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1700313
Abstract: In the present study, the usability of semiempirical quantum mechanical methods for calculating bond dissociation energy (BDE) was investigated systematically. Density functional theory (DFT) methods with the B3LYP and B97-1 functionals were used for comparison.… read more here.
Keywords: bde; reparameterized pm6; quantitative assessment; assessment reparameterized ... See more keywords
Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case
Sign Up to like & getrecommendations! Published in 2018 at "Bulletin of the Chemical Society of Japan"
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