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Total potential energies (Etot) and binding energies (Eb) for optimized α-Fe2O3/vermiculite models. Energies are expressed in kcal/mol.
| Model | Etot | Eb |
|---|---|---|
| α-Fe2O3(012)/VER(001) | −212,431 | −10,996 |
| α-Fe2O3(104)/VER(001) | −210,605 | −8202 |
| α-Fe2O3(012)/VER(100) | −209,979 | −7779 |
| α-Fe2O3(104)/VER(100) | −210,931 | −6928 |
