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

Description

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.

Steps to reproduce

All quantum-chemical calculations were performed using Gaussian 16. The aqueous TFA-to-HP4 reaction coordinate was evaluated using the M06-2X density functional with the SMD implicit solvation model for water. First, the transition-state structure was subjected to a frequency calculation at the M06-2X/def2-SVP/SMD(water) level. A valid transition state was confirmed by the presence of one imaginary frequency. Second, intrinsic reaction coordinate (IRC) calculations were performed in both the forward and reverse directions from the verified transition state using the corresponding Gaussian input files provided in this dataset. The forward and reverse IRC calculations were followed to 80 points to establish connectivity between the transition state and the two endpoint regions. Third, structures obtained from the two IRC endpoints were independently optimized and subjected to frequency calculations at the M06-2X/def2-SVP/SMD(water) level. Endpoint structures were confirmed as minima by the absence of imaginary frequencies. Fourth, single-point electronic energies for the reactant, transition state, and product were calculated at the M06-2X/def2-TZVP/SMD(water) level using the optimized geometries. Composite Gibbs free energies were calculated according to: Gcomp = ESP + (Glow − Elow) where ESP is the M06-2X/def2-TZVP/SMD(water) single-point electronic energy, and Glow and Elow are the Gibbs free energy and electronic energy, respectively, obtained from the M06-2X/def2-SVP/SMD(water) frequency calculation. The supplied .gjf files can be used to reproduce the calculations, and the corresponding .log files provide the original Gaussian outputs. README.txt describes the file organization and calculation workflow, while SHA256SUMS.csv provides checksums for verification of file integrity.

Institutions

• Jiangxi Agricultural University

  Jiangxi, Nanchang

Categories

Funders

• Jiangxi Provincial Natural Science Foundation

  Grant ID: 20252BAC240594
• Jiangxi Provincial Postgraduate Innovation Special Funds Program

  Grant ID: YC2025-S450

Licence