Data for: Strand structure controls photoinduced self-repair of RNA uracil dimers

Result of quantum chemical and QM/MM calculations for damaged GAU=U and U=UAG tetranucleotides and clustering analyses of molecular dynamics trajectories simulated to study their conformational spaces. Includes: input and output files of Turbomole and Orca quantum chemistry programs, analyses of electronic excitations performed with the TheoDore 3.2 package, PDB and XYZ files of molecular geometries.

本数据集涵盖受损GAU=U与U=UAG四核苷酸的量子化学及量子力学/分子力学（QM/MM）计算结果，以及为探究其构象空间所模拟的分子动力学轨迹的聚类分析结果。数据集包含以下内容：Turbomole与Orca量子化学程序的输入输出文件、依托TheoDore 3.2软件包完成的电子激发分析，以及分子几何结构的PDB与XYZ格式文件。