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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Mar-2023 | U | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2960.10374333; Eh | ||||
5-May-2020 | U-Cu₂O-PBE+U-1-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -27.25014129; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-1-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -27.39874968; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-2-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -25.92213310; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-2-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -25.58682773; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-3-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -24.64699868; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-3-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -23.82537873; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-4-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -23.42836032; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-4-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.11218999; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-5-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.26582179; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-5-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.44970017; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-6-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -21.15800170; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-6-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -18.83747599; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-7-0-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.11123812; eV | ||||
5-May-2020 | U-Cu₂O-PBE+U-7-0-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -17.28116979; eV | ||||
5-May-2020 | U-Cu₂O-PBE-11-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -27.20202715; eV | ||||
5-May-2020 | U-Cu₂O-PBE-17-e⁻ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -27.37259415; eV | ||||
5-May-2020 | U-surf+CO₂-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1864.36406381; eV | ||||
5-May-2020 | U-surf+CO₂-PBE+U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1588.83241827; eV | ||||
5-May-2020 | U-surf+CO₂-PBE+U-6_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1346.29540016; eV |