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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2021 | /models_type3/species_1 sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62072102; Eh | ||||
30-Apr-2021 | /models_type3/species_3 quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.66572956; Eh | ||||
4-Sep-2020 | /manganocene sext_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1( | Geometry optimization Minimum | U-DFT | def2-TZVP | -1537.560639471; Eh | ||||
4-Sep-2020 | /ferrocene singl_PBE0-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.288851587; Eh | ||||
4-Sep-2020 | /ruthenocene singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -481.7218774122; Eh | ||||
1-Feb-2019 | /fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tml | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2103.005417980; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.390305306; Eh | ||||
30-Apr-2021 | /models_type3/species_B sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.02941001; Eh | ||||
4-Sep-2020 | /ruthenocene tripl_BP86_star | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | U-DFT | def2-TZVP | -482.2352329071; Eh | ||||
4-Sep-2020 | /ferrocene singl_PBE0_stg | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization TS | DFT | def2-TZVP | -1650.274226893; Eh |
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