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Questions about how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed.

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I want to perform the relaxed scan (or relaxed surface scan) for the valence angle energy of Si–O–Ca, Si–O–Mg, Al–O–Ca, and Al–O–Mg. I will use DFT (ORCA), probably B3LYP and triple zeta basis set (De …
asked Jun 11 by exsonic01