QTautobase: A quantum tautomerization database

Equilibrium structures of the tautobase(reference) optimized at the level of theory of popular quantum chemical databases (QM9,PC9 and ANI-E). The structures were generated from the SMILES structures of the original publication and then optimized using Gaussian09. For simplicity, structures are divided on type 'A' and 'B'. The database consists of 1257 pairs (2514 molecules) for each database evaluated. The format of the database is .xyz本数据集收录了参考互变异构体集（tautobase）的平衡结构，这些结构基于主流量子化学数据库（QM9、PC9与ANI-E）所采用的理论级别完成几何优化。所有结构均源自原始发表文献中的SMILES（简化分子线性输入规范）结构，随后通过Gaussian09程序进行优化。为便于使用，本数据集将结构划分为'A'型与'B'型两类。针对每个被评估的量子化学数据库，本数据集均包含1257对结构（共计2514个分子）。本数据集的存储格式为.xyz文件。