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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

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Figshare2021-12-15 更新2026-04-08 收录
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The xyz coordinates of the Ni(S<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)<sub>2</sub>, Ni(Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)<sub>2</sub>, Ni(S<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)(N<sub>2</sub>C<sub>2</sub>H<sub>4</sub>), and Ni(Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)(N<sub>2</sub>C<sub>2</sub>H<sub>4</sub>) Complexes discussed in An Assessment of Long-Range Corrected Density Functional Approximations in the Calculation of the Reduction Potentials of Ni(S<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)<sub>2</sub>, Ni(Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)<sub>2</sub>, Ni(S<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)(N<sub>2</sub>C<sub>2</sub>H<sub>4</sub>), and Ni(Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub>)(N<sub>2</sub>C<sub>2</sub>H<sub>4</sub>) Complexes

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2021-12-15
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