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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_id2_043_relax_-760_652 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.65183742; eV | ||||
27-Dec-2023 | FigureA1_nano_id177_049_relax_-755_484 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -755.48355241; eV | ||||
27-Dec-2023 | FigureA1_nano_id171_009_relax_-743_183 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -743.18275956; eV | ||||
27-Dec-2023 | FigureA1_nano_id172_029_relax_-747_714 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.71373047; eV | ||||
27-Dec-2023 | FigureA1_nano_id170_027_relax_-744_264 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.26359501; eV | ||||
27-Dec-2023 | FigureA1_nano_id168_010_relax_-752_101 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -752.10120820; eV | ||||
27-Dec-2023 | FigureA1_nano_id169_024_relax_-753_371 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -753.37097483; eV | ||||
27-Dec-2023 | FigureA1_nano_id173_038_relax_-746_567 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.56729563; eV | ||||
27-Dec-2023 | FigureA1_nano_id175_039_relax_-749_243 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.24260914; eV | ||||
27-Dec-2023 | FigureA1_nano_id174_030_relax_-746_376 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.37581080; eV |
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- 128 global optimization
- 128 monte carlo
- 128 nanoalloys
- 128 Nanoparticles
- 128 Ni
- 128 Pt
- 128 Zr
Method
- 128 DFT