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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 tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -482.2352425057; Eh | ||||
4-Sep-2020 | /manganocene doubl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1( | Geometry optimization Minimum | U-DFT | def2-TZVP | -1538.459136324; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_5b_bp_d3_tzvp_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2067.752043195; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh PBE_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -683.1651729489; Eh | ||||
4-Sep-2020 | /cobaltocenium tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1769.064457030; Eh | ||||
4-Sep-2020 | /ferrocene tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1651.178610383; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh PBE0_S_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -683.0604952185; Eh | ||||
1-Feb-2019 | /fe_aq6 sext_bp_d3_tzvp_opt_Th | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1721.716050948; Eh | ||||
4-Sep-2020 | /manganocene sext_PBE0_ecl | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1537.560637096; Eh | ||||
4-Sep-2020 | /manganocene sext_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1( | Geometry optimization Minimum | U-DFT | def2-TZVP | -1538.427923882; Eh |
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