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\begin{document}

\title{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}



\author[1]{Eric Bushnell}%
\author[1]{Jesse Elder}%
\affil[1]{Brandon University}%


\vspace{-1em}



  
  \date{June 18, 2024}


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\selectlanguage{english}
\begin{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 \selectlanguage{greek}ω \selectlanguage{english}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 \selectlanguage{greek}ω-\selectlanguage{english}B97XD, LC-BLYP, CAM-B3LYP, and \selectlanguage{greek}ω-\selectlanguage{english}B97, respectively. With these
values the unsigned average in error was 0.12 V with a standard
deviation of 0.13 V for \selectlanguage{greek}ω-\selectlanguage{english}B97XD. For LC-BLYP, CAM-B3LYP, and \selectlanguage{greek}ω-\selectlanguage{english}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.%
\end{abstract}%



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