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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Oct-2019 | LiF(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -337.70304478; eV | ||||
18-Sep-2019 | /Profile_1 step_C | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -34.74659411; Eh | ||||
18-Sep-2019 | /Profile_1 TS_C | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -34.72515028; Eh | ||||
7-Oct-2019 | LiBr(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Geometry optimization | DFT | - | -113.31674732; eV | ||||
7-Oct-2019 | MgSe(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -80.94689632; eV | ||||
15-Apr-2021 | /CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 1OH-vac | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -286.40137083; eV | ||||
15-Apr-2021 | /CeO2 ceria-bulk | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -97.93863342; eV | ||||
7-Oct-2019 | RbF(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -205.10876665; eV | ||||
7-Oct-2019 | YSe(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -269.54036273; eV | ||||
7-Oct-2019 | YSe(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -117.67338241; eV |
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