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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | /manganocene sext_PBE0_toluene | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | U-DFT | def2-TZVP | -1537.564274351; 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 | /cobaltocenium singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1769.111323142; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh PBE0_S_pentabpy_Tcorr | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization | U-DFT | def2-TZVP | -683.0655336961; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization | U-DFT | def2-TZVP | -683.5304229162; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_5b_bp_d3_tzvp_water_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2068.000232751; 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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