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Title: Improving the theoretical description of Ln( iii )/An( iii ) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/D1CP02466C · OSTI ID:1817241
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Chemical Sciences Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 27831, USA
  2. Department of Chemistry, Washington State University, Pullman, WA 99164, USA
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Density functionals with high exact exchange ( E HFX ≥ 50%) show the best agreement with CCSD(T)-DKH2 Am( iii )/Eu( iii ) selectivities and MP2-DKH2 distances.

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-05CH11231; AC05-00OR22725; SC0008501
OSTI ID:
1817241
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 35 Vol. 23; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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