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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Sep-2020 | /ruthenocene singl_BP86_heptane | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -482.3344498441; Eh | ||||
4-Sep-2020 | /manganocene doubl_PBE0_toluene | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | U-DFT | def2-TZVP | -1537.549560514; Eh | ||||
4-Sep-2020 | /ferrocene singl_B3LYP-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.651137303; Eh | ||||
4-Sep-2020 | /ruthenocene tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -482.2352425057; Eh | ||||
4-Sep-2020 | /ferrocene singl_TPSSh-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1651.072703384; Eh | ||||
4-Sep-2020 | /manganocene doubl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1( | Geometry optimization Minimum | U-DFT | def2-TZVP | -1538.459136324; Eh | ||||
4-Sep-2020 | /cobaltocenium tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1769.064457030; Eh | ||||
4-Sep-2020 | /manganocene sext_PBE0_toluene | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | U-DFT | def2-TZVP | -1537.564274351; Eh | ||||
4-Sep-2020 | /ferrocene tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1651.178610383; Eh | ||||
4-Sep-2020 | /ferrocene singl_BP86_stg | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | DFT | def2-TZVP | -1651.232804062; Eh |
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