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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2020 | /w_cn4_o_oh2 PBE0_S | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | DFT | def2-TZVP | -590.2031128497; Eh | |||
 | 4-Sep-2020 | /cobaltocenium singl_BP86_water | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1770.175947587; Eh | |||
 | 4-Sep-2020 | /cobaltocenium singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1770.098227621; Eh | |||
 | 4-Sep-2020 | /ruthenocene singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -482.3317965291; Eh | |||
 | 4-Sep-2020 | /ferrocene singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.275231514; 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 | |||
 | 1-Jun-2020 | /w_cn4_o_oh PBE0_S | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | DFT | def2-TZVP | -589.7368265693; Eh |
Results 21-27 of 27 (Search time: 0.0 seconds).