Bond change for reactions and reaction energies

Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for the molecules.This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986And the related article DOI: https://doi.org/10.1021/acs.jcim.2c00760

本数据集收录了针对数种精选函数以及采用TZP基组的分子，其反应及反应能的变化情况。该数据集隶属于MultiXC-QM9系列，其DOI为10.11583/DTU.c.6185986，相关论文的DOI为https://doi.org/10.1021/acs.jcim.2c00760。