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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 17-May-2024 | /excised_pw/fe_oep_2meim2+ doubl_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -13373.937516; eV | |||
 | 17-May-2024 | /excised_pw/fe_oep_2meim2+ quart_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -13374.279988; eV | |||
 | 17-May-2024 | /excised_pw/fe_oep_2meim2+ sext_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -13373.934968; eV | |||
 | 17-May-2024 | /excised_pw/fe_oetpp_2meim+ quart_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -16109.735105; eV | |||
 | 17-May-2024 | /excised_pw/fe_oetpp_2meim+ sext_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -16109.219827; eV | |||
 | 17-May-2024 | /excised_pw/fe_tpp_2meim2+ doubl_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14360.925399; eV | |||
 | 17-May-2024 | /excised_pw/fe_tpp_2meim2+ sext_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14360.575780; eV | |||
 | 17-May-2024 | /excised_pw/fe_tpp_thf2 quint_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14211.090117; eV | |||
 | 17-May-2024 | /excised_pw/fe_tpp_thf2 singl_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14210.694613; eV | |||
 | 17-May-2024 | /excised_pw/fe_tpp_thf2 tripl_excised | Mariusz, Radon | QuantumEspresso; 6.7MaX | Single point | SLA PW PBX PBC | Ultrasoft | -14211.055470; eV | |||
 | 1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.459657501; Eh | |||
 | 1-Feb-2019 | /fe_acac2trien c2_2a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.390305306; Eh | |||
 | 1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_acetone_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2260.431783493; Eh | |||
 | 1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.364393946; Eh | |||
 | 1-Feb-2019 | /fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tml | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2103.036161278; Eh |