Equilibrium structure (BODDI)2(MgH)4_b
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Fully relaxed singlet ground state equilibrium structure of the tetranuclear magnesium hydride cluster <strong>(BODDI)<sub>2</sub>(MgH)<sub>4</sub>_b</strong> as obtained at the B3LYP/def2-SVP level of theory including D3 dispersion correction with Becke-Johnson damping. Implicit solvent effects (toluene) were described using a polarizable continuum model.
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Zenodo创建时间：
2023-03-31
