Data for our paper on Ultrafast Photodynamics of Dihydroazulene and In Silico Time Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction.

This ZIP folder contains all the data and scripts used to make all the figures in the main text and SI of our . It also contains input files, output files, and READMEs to ensure reproducibility. The folder is structured as follows: '1-geomopt' contains the starting DHA structure and optimization of it using CAM-B3LYP/6-311++G** '2-hessian' contains the harmonic frequency calculation on the optimized DHA structure '3-ICs' contains the initial conditions used for the AIMS calculations and the scripts to generate them according to a 0K Wigner distribution '4-critical-points' contains generation of the critical point geometries and relevant calculations on these '5-paths' contains the generation of geodesic path between the critical points and relevant calculations on these '6-aims' contains all files and data related to the AIMS dynamics '7-trpes' contains all files related to the simulation of the TRPES signal '8-ued' contains all files related to the simulation of the UED signal and analysis thereof