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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2019 | NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -12.319722; eV | |||
 | 17-Jul-2019 | Mn_NNOO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -758.235751; eV | |||
 | 17-Jul-2019 | Mn_ONNO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -757.933213; eV | |||
 | 23-Jul-2019 | rol2_din2_Pt | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1967.21841450; eV | |||
 | 17-Jul-2019 | NEB_1_Mn | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -757.706483; eV | |||
 | 17-Jul-2019 | Mn-MOF-5 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -732.635189; eV | |||
 | 17-Jul-2019 | Mn_NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -745.186292; eV | |||
 | 17-Jul-2019 | N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -21.418654; eV | |||
 | 17-Jul-2019 | NO2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -18.399285; eV | |||
 | 17-Jul-2019 | Mn_2NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -757.767178; eV |
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