This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures.

The data is organised in one archive containing 95 separate folders. The hierarchical folder structure follows the convention of ‘substrate’/’mechanistic step’/ ’intermediate or TS stereochemistry’/’activation mode (if applicable)’. The substrate, mechanistic step and activation mode naming conventions follow that in the associated paper. Thus, ‘Subst3_QuinValine\II-III_TS
RS\INT_sol’ folder contains the computational data of the substrate 3 R,S-INT deprotonation solvent transition states. Each of these lower level folders contain at least the output of a frequency calculation at B3LYP/6-31g** level with or without SMD(1,4-dioxane) solvent model (_freq.out files), as well as at least one single point calculation at a higher level, usually at M06-2X/def2-TZVP/SMD(1,4-dioxane) or M06-2X/def2-TZVPD/ SMD(1,4-dioxane) level (_sp.out files). All optimized geometries are also provided as *.sdf files for even better usability.

All of the files can be opened in any text editor. Gaussian output structures can be viewed and the frequency modes visualised in GausView, Avogadro, jmol and in most other molecular viewers/editors. *.sdf files can be viewed in essentially all 3D molecular editors and viewers.