Fig. 4: HOMO of compound 3.
From: A nucleophilic beryllyl complex via metathesis at [Be–Be]2+
HOMO of complex 3, corresponding to the principal Be–Be bonding interaction (0.05 a.u.). Complex geometry optimized with the r2SCAN-3c composite method, followed by a single-point calculation using the ωB97X-D4 functional with the def2-QZVPP basis set.
