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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_cn5_oh_oh2 PBE0_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5331888063; 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 | ||||
4-Sep-2020 | /ruthenocene tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -481.6255346786; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh2 PBE_T_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.6009475057; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.364393946; Eh | ||||
4-Sep-2020 | /ferrocene tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1650.245117758; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh PBE0_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -683.0874578339; Eh | ||||
1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5392488208; Eh |
Results 11-20 of 39 (Search time: 0.0 seconds).