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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 | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst doubl | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -15585.572288; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst doubl_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -15586.338299; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst quart | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -15585.876116; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst quart_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -15586.642305; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst sext | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -15585.557771; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim2_clo4_cryst sext_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -15586.329600; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim_clo4_ch2br2_cryst quart | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -63115.693490; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim_clo4_ch2br2_cryst quart_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -63118.498092; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim_clo4_ch2br2_cryst sext | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -63114.479500; eV | |||
 | 17-May-2024 | /crystal/fe_oep_2meim_clo4_ch2br2_cryst sext_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -63117.280101; eV | |||
 | 17-May-2024 | /crystal/fe_oetpp_2meim_clo4_cryst quart | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -36642.267924; eV | |||
 | 17-May-2024 | /crystal/fe_oetpp_2meim_clo4_cryst quart_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -36644.175730; eV | |||
 | 17-May-2024 | /crystal/fe_oetpp_2meim_clo4_cryst sext | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -36641.455442; eV | |||
 | 17-May-2024 | /crystal/fe_oetpp_2meim_clo4_cryst sext_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -36643.364751; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst doubl | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -72953.341613; eV |