TBAQ, TCAQ and TBQ1-5 structures predicted at the BMK/6-31G(d,p) (+PCM) level of theory

This dataset contains the BMK/6-31G(d,p) structures of possible conformers for TBAQ and TCAQ and the structures of the TBQ1-5 dimers in CH2Cl2, using the PCM solvation model本数据集涵盖TBAQ与TCAQ各可能构象异构体的BMK/6-31G(d,p)级别结构，以及采用极化连续介质模型（PCM, Polarizable Continuum Model）在二氯甲烷（CH2Cl2）溶剂环境下计算得到的TBQ1-5二聚体的结构。