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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_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 | ||||
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 | ||||
27-Dec-2023 | FigureA1_nano_id1_001_relax_-753_202 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -753.20153543; eV | ||||
27-Dec-2023 | FigureA1_nano_id176_057_relax_-759_108 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -759.10776137; eV | ||||
27-Dec-2023 | FigureA1_nano_id178_060_relax_-757_811 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -757.81133864; eV | ||||
27-Dec-2023 | FigureA1_nano_id115_071_relax_-761_416 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.41591000; eV | ||||
27-Dec-2023 | Figure4_Pt305Ni100_relax_-2263_585 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2263.58493547; eV |
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