Research data supporting "VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory"
Description
3D coordinates of the geometries optimised for VRAI-Selectivity Python code development. Please see README.txt file for the details
Format
Please see README.txt for more information
Keywords
Organic Chemistry, Computational Chemistry, Reaction Selectivity, Nonstatistical Dynamics
Relationships
Publication Reference: https://doi.org/10.1039/D1OB00234Ahttps://www.repository.cam.ac.uk/handle/1810/322177
Sponsorship
We are grateful to Trinity College, University of Cambridge, the Leverhulme Trust (KE) and Isaac Newton Trust (KE) for their financial support of this research. This work was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3), operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac. uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/P020259/1) and DiRAC funding from the Science and Technology Facilities Council (www.dirac.ac.uk).
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.85284
Rights
Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Licence URL: https://creativecommons.org/licenses/by-nc-sa/4.0/
Statistics
Total file downloads (since January 2020). For more information on metrics see the
IRUS guide.
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)