Criegee, H10 chain, small radicals, water bond dissociation, and QMSpin energy datasets with MOB features for MOB-ML(KA-GPR)

This repo contains the structures, HF and MRCI+Q energies, and MOB features for MOB-ML (KA-GPR) of Criegee molecule (cc-pVTZ basis), H10 chain (cc-pVTZ-F12 basis), nine small radicals (cc-pVTZ basis), water bond-dissociation (aug-cc-pVTZ basis), and QMSpin (cc-pVDZ basis) datasets.
For the H10 chain dataset, the structures and MRCI+Q-F12/ cc-pVTZ-F12 can also be directly obtained from the original dataset online: https://codeocean.com/capsule/7670600/tree/v1.
For the QMSpin dataset, the structures and MRCISD+Q-F12/ cc-pVDZ-F12 can also be directly obtained from the original dataset online: https://archive.materialscloud.org/record/2020.0051/v1.
Files are under embargo until the associated paper is published.

本仓库包含克里吉（Criegee）分子（cc-pVTZ基组）、H10碳链（cc-pVTZ-F12基组）、9种小型自由基（cc-pVTZ基组）、水键解离（aug-cc-pVTZ基组）以及QMSpin（cc-pVDZ基组）这5个数据集的、用于MOB-ML（KA-GPR）模型的分子结构、哈特利-福克（Hartree-Fock，HF）与多参考组态相互作用+Davidson校正（MRCI+Q）能量，以及分子轨道基（MOB）特征。针对H10碳链数据集，其分子结构与MRCI+Q-F12/cc-pVTZ-F12级别计算结果也可直接从公开原始数据集获取，链接为：https://codeocean.com/capsule/7670600/tree/v1。针对QMSpin数据集，其分子结构与MRCISD+Q-F12/cc-pVDZ-F12级别计算结果同样可直接从公开原始数据集获取，链接为：https://archive.materialscloud.org/record/2020.0051/v1。本仓库内的所有文件将在相关论文发表前处于保密限制状态。