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Title: Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

Here, all-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD(T)) fail badly for the energy difference between their high- and low-spin states. Density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe-Porphyrin complex
Authors:
 [1] ;  [1] ; ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [2] ;  [3]
  1. Yonsei Univ., Seoul (Korea)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Univ. of California, Irvine, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 5; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1441146

Song, Suhwan, Kim, Min -Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, and Burke, Kieron. Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. United States: N. p., Web. doi:10.1021/acs.jctc.7b01196.
Song, Suhwan, Kim, Min -Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, & Burke, Kieron. Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes. United States. doi:10.1021/acs.jctc.7b01196.
Song, Suhwan, Kim, Min -Cheol, Sim, Eunji, Benali, Anouar, Heinonen, Olle, and Burke, Kieron. 2018. "Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes". United States. doi:10.1021/acs.jctc.7b01196. https://www.osti.gov/servlets/purl/1441146.
@article{osti_1441146,
title = {Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes},
author = {Song, Suhwan and Kim, Min -Cheol and Sim, Eunji and Benali, Anouar and Heinonen, Olle and Burke, Kieron},
abstractNote = {Here, all-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD(T)) fail badly for the energy difference between their high- and low-spin states. Density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe-Porphyrin complex},
doi = {10.1021/acs.jctc.7b01196},
journal = {Journal of Chemical Theory and Computation},
number = 5,
volume = 14,
place = {United States},
year = {2018},
month = {4}
}