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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 | /ferrocene singl_B3LYP-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.651137303; 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 | /ferrocene singl_BP86_stg | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | DFT | def2-TZVP | -1651.232804062; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_TPSSh | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1651.054367959; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_B3LYP | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.628913380; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_BP86_ethanol | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1651.240383613; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_TPSS-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1651.158387986; Eh | |||
 | 4-Sep-2020 | /cobaltocenium singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1769.111323142; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_PBE0-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.288851587; Eh |
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