QM datasets for pericyclic reactions

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.These datasets consist of coordinates, their associated energies and gradients.(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. 141, 1217–1221.)

本数据集包含3套基于M06-2X/def2-SVP理论计算水平构建的周环反应（pericyclic reaction）数据集，其生成采用了Ang、Shi Jun、Wang Wujie、Schwalbe-Koda Daniel、Axelrod Simon、Gomez-Bombarelli Rafael于2020年发表的预印本研究中所描述的主动学习循环（active learning loops）流程：《Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces》，该预印本发布于ChemRxiv预印本平台，DOI为10.26434/chemrxiv.11910948.v2。
本数据集包含原子坐标、对应能量及梯度信息。具体数据集如下：
(i) 烯丙基乙烯基醚的克莱森重排（Claisen rearrangement）反应，共14976个数据点；
(ii) 丙烯醛与顺式丁二烯之间的狄尔斯-阿尔德反应（Diels-Alder reaction），共7927个数据点；
(iii) 8,8-二氰基庚富烯与6,6-二甲基富烯之间的三重周环反应（trispericyclic reaction），共31397个数据点[参考文献：Xue X.-S.、Jamieson C.S.、Garcia-Borràs M.、Dong X.、Yang Z.、Houk K.N. (2019)，《Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity》，《美国化学会志》，141卷，第1217–1221页]。