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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_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 | |||
 | 17-May-2024 | /excised/fe_oetpp_2meim+ sext_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -4068.114335302; Eh | |||
 | 17-May-2024 | /excised/fe_tpp quint_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3174.544068970; Eh | |||
 | 17-May-2024 | /excised/fe_tpp tripl_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3174.572973003; Eh | |||
 | 17-May-2024 | /excised/fe_tpp_2meim2+ doubl_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3705.116621820; Eh | |||
 | 17-May-2024 | /excised/fe_tpp_2meim2+ sext_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3705.080063839; Eh | |||
 | 17-May-2024 | /excised/fe_tpp_thf2 quint_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3639.098451197; Eh | |||
 | 17-May-2024 | /excised/fe_tpp_thf2 singl_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | DFT | def2-TZVP | -3639.114428913; Eh | |||
 | 17-May-2024 | /excised/fe_tpp_thf2 tripl_excised | Mariusz, Radon | TURBOMOLE; 7.5.1 | Single point | U-DFT | def2-TZVP | -3639.117769233; Eh | |||
 | 17-May-2024 | /excised_pw/fe_oep_2meim+ quart_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -12104.038710; eV | |||
 | 17-May-2024 | /excised_pw/fe_oep_2meim+ sext_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -12103.693656; eV |