Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
Author:
Affiliation:
1. Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea
2. Departments of Chemistry and of Physics, University of California, Irvine, California 92697, United States
Funder
Division of Chemistry
Basic Energy Sciences
National Research Foundation of Korea
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01196
Reference81 articles.
1. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
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4. Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
5. Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry
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