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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2016 | O-t_13L_001 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1291.91867127; eV | |||
 | 14-Sep-2016 | O-t_13L_105 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1287.49615937; eV | |||
 | 14-Sep-2016 | O-t_13L_136 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1286.60596086; eV | |||
 | 14-Sep-2016 | O-t_13L_198 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1280.26383946; eV | |||
 | 13-Jul-2018 | O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -150.299476879; Eh | |||
 | 30-Aug-2018 | O2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d) | -150.327271826; Eh | |||
 | 9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | |||
 | 15-Oct-2018 | O2-t-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -150.314154363; Eh | |||
 | 15-Oct-2018 | O2-t-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -150.268525957; Eh | |||
 | 9-May-2016 | O2_VASP | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-only | Geometry optimization | - | - | -9.85271359; eV | |||
 | 16-Jul-2018 | OAcH | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -229.086275769; Eh | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1841.87077807; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-1-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1807.72347305; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-1-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1810.32412631; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-10 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1957.35885801; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-10-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1916.42815727; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-10-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1918.02389901; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1957.35885801; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-11-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1916.42815727; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-11-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1918.02389901; eV |