DFT_dataset (with logs; M06-2X/def2-TZVP)

DFT dataset containing 1582 reactions.In the csv file of this dataset:- The ID code of the reaction that enables to group together the reactions with the same reactants- The R number of the reaction- The fully mapped smiles code of the reaction- The activation free energy of the reaction (G(TS) = G(TS) - G(monomer 1) - G(monomer 2))- The reaction free energy (DrG = G(product) - G(monomer 1) - G(monomer 2))- All the energies are given in kcal/mol and were calculated at the M06-2X/def2-TZVP level.In each reaction subdirectory:- Geometry of the monomers- Geometry of the pre-reactive complex at xTB level - Geometry of the transition state and log file- Geometry of the product and log file

本数据集为包含1582个反应的密度泛函理论（DFT, Density Functional Theory）数据集。该数据集的CSV文件包含以下字段：
- 反应ID码：可用于将具有相同反应物的反应归为同一组
- 反应R编号
- 反应的完全映射简化分子线性输入规范（SMILES, Simplified Molecular-Input Line-Entry System）码
- 反应活化自由能：计算公式为G(过渡态) = G(过渡态) - G(单体1) - G(单体2)
- 反应自由能：计算公式为ΔᵣG = G(产物) - G(单体1) - G(单体2)
- 所有能量单位均为千卡每摩尔（kcal/mol），且均在M06-2X/def2-TZVP理论水平下计算得到。
每个反应子目录下包含以下内容：
- 单体的几何结构文件
- xTB理论水平下的预反应复合物几何结构文件
- 过渡态几何结构文件与日志文件
- 产物几何结构文件与日志文件