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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Sep-2023 | Constrained_optimisation_of_TS(RS35) | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM062X | GEN | -645.989574692; Eh | ||||
1-Sep-2023 | Constrained_optimisation_of_PS | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM062X | GEN | -646.064414801; Eh |
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