Research data supporting 'Rapid Route-Finding for Bifurcating Organic Reactions'

Lee, S., & Goodman, J. M. (2022). Research data supporting 'Rapid Route-Finding for Bifurcating Organic Reactions' [Dataset]. https://doi.org/10.17863/CAM.83551

Description

This dataset contains: - Cartesian coordinates of all the optimised structures in the publication. Please see README document for more detailed information

Format

ValleyRidge.py is available from Github link: https://github.com/sanha0213/ValleyRidge

Keywords

Bifurcating Reactions, Automatic Selectivity Prediction, ValleyRidge.py

Relationships

Publication Reference: https://dx.doi.org/10.1021/jacs.9b13449 https://www.repository.cam.ac.uk/handle/1810/304812

Sponsorship

We are grateful to Trinity College, University of Cambridge for the financial support for this research.

Identifiers

This record's DOI: https://doi.org/10.17863/CAM.83551

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)