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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jun-2017 | /Tetrahedral tetra16 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | ||||
9-Jun-2017 | /Atoms V5 | Swart, Marcel | ADF; | Single point | DFT | TZ2P | - | ||||
9-Jun-2017 | /Tetrahedral tetra08 | Swart, Marcel | ADF; | Single point Quild | DFT | TZ2P | - | ||||
20-May-2019 | /FePO4 11_EeOC_Cl_H-Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1252.67550711; eV | ||||
5-Feb-2019 | MoS2_3x3_S_vacancy | Ben-Melech Stan, Gabriela | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 30 2017 11:30:11) complex | Single point | DFT | - | -188.55283663; eV | ||||
5-Feb-2019 | MoS2_5x5_S_vacancy | Ben-Melech Stan, Gabriela | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 30 2017 11:30:11) complex | Single point | DFT | - | -535.86388827; eV | ||||
5-Feb-2019 | MoS2_3x3_double_S_vacancies | Ben-Melech Stan, Gabriela | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 30 2017 11:30:11) complex | Single point | DFT | - | -188.55283663; eV | ||||
5-Feb-2019 | MoS2_1x1_ML | Ben-Melech Stan, Gabriela | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 30 2017 11:30:11) complex | Single point | DFT | - | -21.70600040; eV | ||||
23-Feb-2022 | /UiO66-Ce_(I_and_J) I-5 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1735.52948817; eV | ||||
23-Feb-2022 | /UiO66-Ce_(I_and_J) J-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1700.18570357; eV |
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