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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Apr-2021 | /O2 RPAc_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | - | ||||
9-Apr-2021 | /O2 rSOX_O2 | Schäfer, Tobias | vasp; 6.1.0; 28Jan20 (build Oct 11 2020 21:02:46) complex | Single point | DFT | - | - | ||||
15-Apr-2021 | /CeO2/CeO2_111/OH 4OH | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -307.57530931; eV | ||||
7-Oct-2019 | CdS(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2019 13:00:52) complex | Single point | DFT | - | -176.12822419; eV | ||||
7-Oct-2019 | RbF(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -85.31615197; eV | ||||
7-Oct-2019 | HgF2(100)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -84.13509781; eV | ||||
7-Oct-2019 | SrF2(100)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -137.65158395; eV | ||||
7-Oct-2019 | Cu2S(100)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -86.01617048; eV | ||||
7-Oct-2019 | Li2S(100)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -106.73120538; eV | ||||
7-Oct-2019 | Na2O(100)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -102.46506733; eV |
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