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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2019 | NEB_2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -768.977867; eV | |||
 | 17-Jul-2019 | Fe_NO2_N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -771.358333; eV | |||
 | 17-Jul-2019 | Fe_NO2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -749.809964; eV | |||
 | 17-Jul-2019 | NEB_O_N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.020035; 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 | Fe_ONO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -749.741226; eV | |||
 | 17-Jul-2019 | Fe-O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -735.483206; 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 | NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -12.319722; eV |
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