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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_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 | |||
![]() | 27-Dec-2023 | Figure4_Pt405_relax_-2265_23 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2265.22988277; eV | |||
![]() | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond6_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 | - | -2274.83210718; eV | |||
![]() | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond7_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2274.90418700; eV | |||
![]() | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_4_index_103_relax_-2269_357 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.35666325; eV |
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- 128 nanoalloys
- 128 Ni
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- 128 Zr