Browsing by Subject Spin crossover
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2020 | /cobaltocenium singl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1770.098227621; Eh | |||
 | 4-Sep-2020 | /cobaltocenium singl_BP86_water | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1770.175947587; Eh | |||
 | 4-Sep-2020 | /cobaltocenium singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1769.111323142; Eh | |||
 | 4-Sep-2020 | /cobaltocenium tripl_BP86 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1770.026345937; Eh | |||
 | 4-Sep-2020 | /cobaltocenium tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1769.064457030; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 doubl_acetone | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2644.825110560; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 doubl_ch2cl2 | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2258.759406875; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 doubl_mecn | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2524.095006549; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 doubl_thf | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2723.343712452; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 doubl_vac | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -2258.695463693; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 sext_acetone | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2644.834351082; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 sext_ch2cl2 | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2258.768999432; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 sext_mecn | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2524.104150958; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 sext_thf | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2723.352803007; Eh | |||
 | 30-Jul-2024 | /env_corr/a1 sext_vac | Mariusz, Radon | TURBOMOLE; 7.5.0 | Single point | U-DFT | def2-TZVP | -2258.706160465; Eh | |||
 | 30-Jul-2024 | /env_corr/a2 quint_chcl3 | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -2667.405058372; Eh | |||
 | 30-Jul-2024 | /env_corr/a2 quint_vac | Mariusz, Radon | TURBOMOLE; 7.5.0 | Single point | U-DFT | def2-TZVP | -2667.393664669; Eh | |||
 | 30-Jul-2024 | /env_corr/a2 singl_chcl3 | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | DFT | def2-TZVP | -2667.401800830; Eh | |||
 | 30-Jul-2024 | /env_corr/a2 singl_vac | Mariusz, Radon | TURBOMOLE; 7.5.0 | Geometry optimization | DFT | def2-TZVP | -2667.390755604; Eh | |||
 | 30-Jul-2024 | /env_corr/a3 quint_cryst | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBE PBE | Ultrasoft | -42458.845656; eV |