Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
Author:
Affiliation:
1. Computational Chemistry Unit, Department of Chemical Research Support, Weizmann Institute of Science, Rehovot, Israel 7610001
2. Department of Organic Chemistry, Weizmann Institute of Science, Rehovot, Israel 7610001
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b01546
Reference198 articles.
1. Crabtree, R. H. The Organometallic Chemistry of the Transition Metals, 5th ed. Wiley & Sons: Hoboken, NJ, 2009; pp 122–152.
2. What Industrial Chemists Want—Are Academics Giving It to Them?
3. Tackling Challenges in Industrially Relevant Homogeneous Catalysis: The Catalysis Research Laboratory (CaRLa), an Industrial–Academic Partnership
4. Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
5. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
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