Seifrid for insightful discussions on feasibility constraints in experimental and computational chemistry contexts. R.J.H. gratefully acknowledges the Natural Sciences and Engineering Research Council of Canada (NSERC) for provision of the Postgraduate Scholarships-Doctoral Program (PGSD3-534584-2019), as well as support from the Vector Institute. M.A. was supported by a Postdoctoral Fellowship of the Vector Institute. A.A.-G. acknowledges support from the Canada 150 Research Chairs program and CIFAR, as well as the generous support of Anders G. Fröseth. This work relates to the Department of Navy award (N00014-18-S-B-001) issued by the office of Naval Research. The United States Government has a royaltyfree license throughout the world in all copyrightable material contained herein. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the Office of Naval Research. This research was undertaken thanks in part to funding provided to the University of Toronto's Acceleration Consortium from the Canada First Research Excellence Fund (CFREF). Computations reported in this work were performed on the computing clusters of the Vector Institute and on the Niagara supercomputer at the SciNet HPC Consortium. Resources used in preparing this research were provided, in part, by the Province of Ontario, the Government of Canada through CIFAR, and companies sponsoring the Vector Institute. SciNet is funded by the Canada Foundation for Innovation, the Government of Ontario, Ontario Research Fund -Research Excellence, and by the University of Toronto.