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Correction: A comprehensive approach for elucidating the interplay between 4fn+1 and 4fn5d1 configurations in Ln2+ complexes
Maria J.
Beltran-Leiva
a,
William N. G.
Moore
b,
Tener F.
Jenkins
b,
William J.
Evans
*b,
Thomas E.
Albrecht
*d and
Cristian
Celis-Barros
*c
aTheoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
bDepartment of Chemistry, University of California, Irvine, California 92697-2025, USA
cRadioisotope Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA. E-mail: celisbarroca@ornl.gov
dDepartment of Chemistry, Nuclear Science & Engineering Center, Colorado School of Mines, Golden, Colorado 80401, USA
First published on 7th May 2025
Abstract
Correction for ‘A comprehensive approach for elucidating the interplay between 4fn+1 and 4fn5d1 configurations in Ln2+ complexes’ by Maria J. Beltran-Leiva et al., Chem. Sci., 2025, 16, 2024–2033, https://doi.org/10.1039/d4sc05438e.
The original version of this manuscript contains an error in the caption for Table 1 as the incorrect computational method was referenced. The methodology given in the caption should be CASSCF/SO, rather than MC-pDFT.
The full corrected caption is as follows and replaces the original caption within the manuscript:
Table 1 Ground state Natural Spin Orbital (NSO) occupations for Ln3+ free ions, LnCp3 and [LnCp3]− complexes from the CASSCF/SO calculations. The total angular momentum quantum number (J) along with its predominant Mj are specified. In Fig. S5 a depiction of the f-orbitals and their labels are shown.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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