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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 17-May-2024 | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst doubl_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -72957.154637; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst sext | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -72951.567994; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst sext_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -72955.384677; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst quint | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14213.964432; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst quint_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -14214.669460; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst singl | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14213.535860; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst singl_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -14214.257633; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst tripl | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14213.971027; eV | |||
 | 17-May-2024 | /crystal/fe_tpp_thf2_cryst tripl_opt | Mariusz, Radon | QuantumEspresso; 6.7MaX | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -14214.702795; eV | |||
 | 17-May-2024 | /excised/fe_oep_2meim+ quart_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3144.774971889; Eh | |||
 | 17-May-2024 | /excised/fe_oep_2meim+ sext_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3144.752115201; Eh | |||
 | 17-May-2024 | /excised/fe_oep_2meim2+ doubl_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3410.124028681; Eh | |||
 | 17-May-2024 | /excised/fe_oep_2meim2+ quart_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3410.123915980; Eh | |||
 | 17-May-2024 | /excised/fe_oep_2meim2+ sext_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3410.100784276; Eh | |||
 | 17-May-2024 | /excised/fe_oetpp_2meim+ quart_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -4068.142218141; Eh |