QTautobase: A quantum tautomerization database
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资源简介：
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
创建时间：
2021-01-01
