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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Oct-2019 | KF(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -86.48133357; eV | ||||
15-Apr-2021 | /CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 3OH-vac | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -295.16627788; eV | ||||
15-Apr-2021 | /Ru/Ru_0001/H/1H bridge | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -142.33415251; eV | ||||
15-Apr-2021 | /Ru/Ru_0001/H/1H fcc | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -142.33421042; eV | ||||
15-Apr-2021 | /Ru/Ru_0001/H 2H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -146.31876173; eV | ||||
15-Apr-2021 | /Ru/Ru_0001/H 3H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -150.28401185; eV | ||||
15-Apr-2021 | /Ru/Ru_0001/H/1H top | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -141.86035934; eV | ||||
15-Apr-2021 | /Molecules CH4 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -24.04060126; eV | ||||
7-Oct-2019 | AgCl(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Geometry optimization | DFT | - | -60.85230578; eV | ||||
7-Oct-2019 | GeSe(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Nov 04 2017 10:34:10) complex | Single point | DFT | - | -87.08272717; eV |
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