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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Apr-2021 | /Molecules H2O | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -14.23022237; eV | ||||
15-Apr-2021 | /Molecules H2 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -6.77154632; eV | ||||
15-Apr-2021 | /Molecules O2 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -9.88420697; eV | ||||
7-Oct-2019 | AgBr(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Geometry optimization | DFT | - | -57.88013334; eV | ||||
7-Oct-2019 | YAs(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -273.28529870; eV | ||||
7-Oct-2019 | YAs(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -120.94528569; eV | ||||
7-Oct-2019 | CaS(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -98.49976087; eV | ||||
7-Oct-2019 | KH(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -66.10552469; eV | ||||
7-Oct-2019 | GaAs(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -199.73350069; 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 |
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