OD9 dataset part 04/28

435 032 nwchem logfiles calculated thanks to the quchempedia BOINC project.DFT calculations (B3LYP / 321G)The first 184 158 molecules corresond to the recalculation of QM9 and PC9. The others are newly generated molecules with the EvoMol software.Beware the concaneted tar file is 141GB of compressed files.本数据集包含435032份NWChem日志文件，相关计算依托QuChemPedIA BOINC项目完成。所有计算均采用密度泛函理论（DFT）方法，泛函与基组设置为B3LYP/321G。其中前184158个分子为QM9与PC9数据集的重新计算结果，剩余分子均为借助EvoMol软件全新生成的分子。请注意，该拼接后的压缩tar文件大小为141GB。