Chemical Structure from Scientific Research

Open access visualization of Chemical Structure, HOMO, Complex, Be-Be Bonding, Geometry Optimization
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HOMO of complex 3, corresponding to the principal BeBe bonding interaction (0.05 a.u.). Complex geometry optimized with the r2SCAN-3c composite method, followed by a single-point calculation using the B97X-D4 functional with the def2-QZVPP basis set.

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