QM datasets for pericyclic reactions
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资源简介：
Three pericyclic reaction datasets at M06-2X/def2-SVP level of theory obtained via active learning loops described in Ang, Shi Jun; Wang, Wujie; Schwalbe-Koda, Daniel; Axelrod, Simon; Gomez-Bombarelli, Rafael (2020): Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11910948.v2.<br>These datasets consist of coordinates, their associated energies and gradients.<br><br>(i) Claisen rearrangement of allyl vinyl ether (14976 datapoints)(ii) Diels-Alder reaction between acrylaldehyde and cis-butadiene (7927 datapoints)(iii) Trispericyclic reaction between 8,8-dicyanoheptafulvene and 6,6-dimethylfulvene (31397 datapoints) (Ref. Xue, X.-S., Jamieson, C.S., Garcia-Borràs, M., Dong, X., Yang, Z., and Houk, K.N. (2019). Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity. J. Am. Chem. Soc. <i>141</i>, 1217–1221.)
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figshare
创建时间：
2020-09-18
