READ ME File For 'Data associated with Direct observation of a roaming intermediate and its dynamics'

Dataset DOI: 10.5258/SOTON/D2643

Date that the file was created: 04/2024

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GENERAL INFORMATION
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ReadMe Author: Russell Minns, University of Southampton 

Date of data collection: Data Collected between October 2022 and December 2023

Information about geographic location of data collection: 
Experimental data collected at the Artemis Facilty at the Rutherford Appleton Labs

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse:CC-BY


This dataset supports the publication:
Grite L. Abma, Michael A. Parkes, Weronika O. Razmus, Yu Zhang, Adam S. Wyatt, Emma Springate, Richard T. Chapman, Daniel A. Horke, and Russell S. Minns
Direct Observation of a Roaming Intermediate and Its Dynamics
Journal of the American Chemical Society
https://doi.org/10.1021/jacs.4c01543


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DATA & FILE OVERVIEW
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This dataset contains the following files:

ethanal_cas_14_13_sa_ns_1.inp
relaxed_s0.dat
relaxed_s1.dat
ethanal_cas_14_13_freq_2.out
satic_scan.dat

delay_time.txt
data_array.txt
binding_energy.txt


The experimental data is contained within the following text files. 
delay_time.txt
data_array.txt
binding_energy.txt
The intensity associated with each time and binding energy is contained within data_array.txt.

The Molpro outoput files associated with the potential energy calculations are contained in
ethanal_cas_14_13_sa_ns_1.inp
relaxed_s0.dat
relaxed_s1.dat
ethanal_cas_14_13_freq_2.out
satic_scan.dat
and follow standard format.