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