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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_ethanol | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1651.240383613; Eh | ||||
4-Sep-2020 | /cobaltocenium singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1769.111323142; Eh | ||||
1-Feb-2019 | /fe_tacn2 w6_singl_bp_d3_tzvp_water_opt | Mariusz, Radon | - | Geometry optimization | DFT | def2-TZVP | -2526.967424684; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_1a_bp_d3_tzvp_water_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization | DFT | def2-TZVP | -2068.031442607; Eh |
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