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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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_en3 doubl_bp_d3_tzvp_opt | Mariusz, Radon | TURBOMOLE; 6.5 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1834.950644957; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5251199743; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh PBE_T_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -683.1434454497; 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 |
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