UED and trajectory dataset – photochemistry of thiophenone
Authors/Creators
- 1. University of Bristol
-
2.
Diamond Light Source
- 3. Kansas State University
Description
# UED_thiophenone
---
Dataset for the 15uJ MeV-UED experiment on thiophenone (20201103_2242_run32_15uJ) and Trajectories of thiophenone used to analyze the UED results (trajectories_xyz).
## Description of the data and file structure
Directory '20201103_2242_run32_15uJ.zip' contains the raw data of the UED experiment conducted on thiophenone and analyzed in the main text of the article. The label of each file corresponds to the delay of the pump/probe setup. The format of each image is tif.
Directory 'trajectories_xyz.zip' contains xyz trajectories of nonadiabatic molecular dynamics (TSHx.xyz) and subsequent ab initio molecular dynamics (AIMDx.xyz). The 'x' label the trajectory (43 trajectories, TSH+AIMD, in total).
## Sharing/Access information
NA
## Code/Software
NA