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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 | /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 | ||||
1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.459657501; 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 | /manganocene sext_PBE0_toluene | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | U-DFT | def2-TZVP | -1537.564274351; 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 |
Results 1-10 of 39 (Search time: 0.0 seconds).