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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269_929 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.92913573; eV | ||||
27-Dec-2023 | Pt305Ni100mu3Osp-2268_7514m152_71 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2268.75136325; eV | ||||
27-Dec-2023 | Pt305Ni100OH-2273_3315m152_78 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2273.33145597; eV | ||||
27-Dec-2023 | FigureA1_nano_id184_042_relax_-758_242 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -758.24227531; eV | ||||
27-Dec-2023 | FigureA1_nano_id187_008_relax_-762_249 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -762.24863012; eV | ||||
27-Dec-2023 | FigureA1_nano_id185_014_relax_-758_056 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -758.05638210; eV | ||||
27-Dec-2023 | FigureA1_nano_id157_028_relax_-744_455 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.45548020; eV | ||||
27-Dec-2023 | FigureA1_nano_id159_013_relax_-743_986 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -743.98589382; eV | ||||
27-Dec-2023 | FigureA1_nano_id158_045_relax_-748_15 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -748.14974412; eV | ||||
27-Dec-2023 | FigureA1_nano_id120_000_relax_-760_233 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.23265864; eV |
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- 128 dft
- 128 global optimization
- 128 monte carlo
- 128 Nanoparticles
- 128 Ni
- 128 Pt
Method
- 128 DFT