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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_id9_077_relax_-754_884 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.88377221; eV | ||||
27-Dec-2023 | FigureA1_nano_id113_064_relax_-761_482 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.48159603; eV | ||||
27-Dec-2023 | FigureA1_nano_id114_063_relax_-761_101 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.10061853; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond8_ni-bond1_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.65168918; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond7_ni-bond2_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.59174970; eV | ||||
27-Dec-2023 | Figure4_Pt404_relax_-2257_994 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2257.99374595; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond7_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.30207450; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond8_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.95931090; eV |
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- 298 vasp