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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Sep-2020 | /ferrocene singl_BP86_stg | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | DFT | def2-TZVP | -1651.232804062; Eh | ||||
4-Sep-2020 | /ruthenocene tripl_BP86_star | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | U-DFT | def2-TZVP | -482.2352329071; Eh | ||||
4-Sep-2020 | /ferrocene singl_PBE0_stg | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | DFT | def2-TZVP | -1650.274226893; Eh |
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