Gaussian calculation files supporting the aqueous TFA-to-HP4 hydrolysis reaction coordinate

This dataset contains the Gaussian input and output files supporting the fully audited aqueous hydrolysis reaction coordinate of tiafenacil (TFA) to transformation product HP4 described in the manuscript “Mechanistic constraints on tiafenacil hydrolysis: Aqueous reaction coordinates and transformation-product reference fingerprints.” The deposited files include the transition-state frequency calculation, forward and reverse intrinsic reaction coordinate (IRC) calculations, optimized reactant and product endpoint frequency calculations, and single-point energy calculations for the reactant, transition state, and product. The transition state contains one imaginary frequency, both IRC directions connect to optimized minima, and the IRC calculations contain 80 points in each direction. Single-point energies were calculated at the M06-2X/def2-TZVP level with the SMD water solvation model using geometries and thermal corrections obtained at M06-2X/def2-SVP/SMD(water). Composite Gibbs energies were calculated as Gcomp = ESP + (Glow − Elow). The dataset also contains a README file describing the calculation workflow and a SHA256 checksum file for data-integrity verification. These files provide the primary computational evidence supporting the mechanistic analysis reported in the associated manuscript.本数据集包含支撑论文手稿《替芬那西水解的机理限制：水相反应坐标与转化产物参考指纹图谱》中所述的、经全面审核的替芬那西（tiafenacil，TFA）水相水解反应坐标至转化产物HP4的高斯（Gaussian）输入与输出文件。本数据集收录的文件包括过渡态频率计算、正向与反向内禀反应坐标（intrinsic reaction coordinate，IRC）计算、优化后的反应物与产物端点的频率计算，以及针对反应物、过渡态与产物的单点能计算。该过渡态存在一个虚频，两条IRC方向均连接至优化后的极小值结构，且每条IRC方向均包含80个计算点。单点能计算采用M06-2X/def2-TZVP水平，并结合SMD水溶剂化模型，几何结构与热校正参数取自M06-2X/def2-SVP/SMD(水)级别下的计算结果。复合吉布斯自由能按公式Gcomp = ESP + (Glow − Elow)计算得到。本数据集还包含一份描述计算流程的README文件，以及用于数据完整性验证的SHA256校验和文件。上述文件为相关手稿中报道的机理分析提供了核心计算证据。