Validation QM Output Files for Automated Transition State Search of Neutral Hydrolysis Reactions

This dataset contains the quantum chemical output files used to validate the transition-state (TS) structures reported in the article “Automated Reaction Transition State Search for Neutral Hydrolysis Reactions”. The dataset comprises all validation cases employed to assess the automated TS generation workflow implemented in ARC. For each validated reaction, the dataset includes the corresponding ARC input and output files, as well as quantum chemical calculation outputs from TS geometry optimization and vibrational frequency analysis. Intrinsic Reaction Coordinate (IRC) calculation outputs are provided where available. The validation reactions span multiple neutral hydrolysis families, including carbonyl-based hydrolysis (esters, amides, and acyl halides), ether hydrolysis, and nitrile hydrolysis. Files are organized by reaction family and job name to facilitate navigation, verification, and reuse. This dataset is provided to support independent verification of the reported TS character, enhance reproducibility of the validation results, and enable future methodological development based on the published workflow.