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

本数据集收录了采用TZP基组、针对若干精选泛函计算得到的分子反应键变化与反应能数据。本条目隶属于MultiXC-QM9数据集集合，其数字对象标识符（Digital Object Identifier，DOI）为10.11583/DTU.c.6185986；相关研究文章的DOI为https://doi.org/10.1021/acs.jcim.2c00760。