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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Dec-2023 | FigureA1_nano_id147_025_relax_-745_453 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.45253660; eV | ||||
27-Dec-2023 | FigureA1_nano_id151_015_relax_-750_555 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -750.55506288; eV | ||||
27-Dec-2023 | FigureA1_nano_id150_048_relax_-746_467 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.46717312; eV | ||||
27-Dec-2023 | FigureA1_nano_id149_047_relax_-749_372 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.37177070; eV | ||||
27-Dec-2023 | FigureA1_nano_id148_034_relax_-742_638 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -742.63800931; eV | ||||
27-Dec-2023 | FigureA1_nano_id152_040_relax_-749_947 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.94733186; eV | ||||
27-Dec-2023 | FigureA1_nano_id155_036_relax_-745_232 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.23164229; eV | ||||
27-Dec-2023 | FigureA1_nano_id153_012_relax_-747_379 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.37864788; 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 | ||||
27-Dec-2023 | FigureA1_nano_id139_031_relax_-747_545 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.54543071; eV |
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- 128 dft
- 128 global optimization
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- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
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- 128 Zr
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- 128 DFT