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An Assessment of Long-Range Corrected Density Functional Approximations in the Calculation of the Reduction Potentials of Ni(S2C2H2)2, Ni(Se2C2H2)2, Ni(S2C2H2)(N2C2H4), and Ni(Se2C2H2)(N2C2H4) Complexes
  • Eric Bushnell,
  • Jesse Elder
Eric Bushnell
Brandon University

Corresponding Author:[email protected]

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Jesse Elder
Brandon University
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Abstract

Herein an assessment of several Long Range Corrected (LRC) Density Functional Theory (DFT) methods for the calculation of reduction potentials of the ([Ni(X2C2H2)2]n/[Ni(X2C2H2)2]n-1), and ([Ni(X2C2H2)(N2C2H4)]n/[Ni(X2C2H2)(N2C2H4)]n-1) and (where X= S or Se and n = 0, or -1) redox couples was done. From the results the values of ω that provide best agreement with CCSD(T) for the tested LRC DFT methods are 0.05 bohr-1, 0.15 bohr-1, 0.05 bohr-1, and 0.20 bohr-1 for ω-B97XD, LC-BLYP, CAM-B3LYP, and ω-B97, respectively. With these values the unsigned average in error was 0.12 V with a standard deviation of 0.13 V for ω-B97XD. For LC-BLYP, CAM-B3LYP, and ω-B97 the unsigned averages in relative errors were 0.12 V, 0.11 V, and 0.13 V, respectively, with respective standard deviations of 0.11 V, 0.12 V and 0.13 V.
27 Oct 2021Submitted to International Journal of Quantum Chemistry
28 Oct 2021Submission Checks Completed
28 Oct 2021Assigned to Editor
29 Oct 2021Reviewer(s) Assigned
11 Nov 2021Review(s) Completed, Editorial Evaluation Pending
11 Nov 2021Editorial Decision: Revise Minor
22 Nov 20211st Revision Received
23 Nov 2021Submission Checks Completed
23 Nov 2021Assigned to Editor
23 Nov 2021Reviewer(s) Assigned
30 Nov 2021Review(s) Completed, Editorial Evaluation Pending
03 Dec 2021Editorial Decision: Revise Minor
06 Dec 20212nd Revision Received
07 Dec 2021Submission Checks Completed
07 Dec 2021Assigned to Editor
07 Dec 2021Reviewer(s) Assigned
09 Dec 2021Review(s) Completed, Editorial Evaluation Pending
13 Dec 2021Editorial Decision: Revise Minor
14 Dec 20213rd Revision Received
16 Dec 2021Submission Checks Completed
16 Dec 2021Assigned to Editor
16 Dec 2021Reviewer(s) Assigned
16 Dec 2021Review(s) Completed, Editorial Evaluation Pending
16 Dec 2021Editorial Decision: Accept