Research data supporting "VRAI-Selectivity: Calculation of Selectivity Beyond Transition State Theory"
Repository URI
Repository DOI
Type
Dataset
Change log
Authors
Goodman, Jonathan M
Description
3D coordinates of the geometries optimised for VRAI-Selectivity Python code development. Please see README.txt file for the details
Version
Software / Usage instructions
Please see README.txt for more information
Keywords
Organic Chemistry, Computational Chemistry, Reaction Selectivity, Nonstatistical Dynamics
Publisher
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).