Reaction energy for A<->B reactions

Reaction energy for A->B reactions within QM9 for SZ/DZP/TZP basis set and 76 different postSCF functionals prepared from molecule calculations done with ADF. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986本数据集包含QM9数据集内A→B反应的反应能数据，相关计算采用SZ、DZP、TZP三种基组以及76种不同的后自洽场（postSCF）泛函，所有泛函均基于ADF软件完成的分子计算构建所得。该数据集隶属于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