“Mindless” DFT Benchmarking
Author:
Affiliation:
1. Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, D-48149 Münster, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct800511q
Reference55 articles.
1. Gaussian-3 (G3) theory for molecules containing first and second-row atoms
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3. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
4. How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods
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