Right Answer for the Right Reason? Benchmarking Protocols and Pitfalls on a Ru-Metathesis Example
Author:
Affiliation:
1. Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel
2. Ilse Katz Institute for Nanotechnology Science, Ben-Gurion University of the Negev, Beer-Sheva 84105, Israel
Funder
Israel Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00205
Reference84 articles.
1. AcronymFinder. RAWR─Right Answer, Wrong Reason. https://www.acronymfinder.com/right-answer%2c-wrong-reason-(RAWR).html (accessed July 28, 2022).
2. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
3. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
4. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
5. A transferable recommender approach for selecting the best density functional approximations in chemical discovery
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