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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_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_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_id92_054_relax_-760_323 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.32321295; eV | ||||
27-Dec-2023 | FigureA1_nano_id182_058_relax_-759_299 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -759.29905370; eV | ||||
27-Dec-2023 | Figure5_Pt303Ni100Zr_relax_-2262_424 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2262.42407006; eV | ||||
27-Dec-2023 | Figure5_Pt304Ni100Zr_relax_-2269_911 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2269.91144832; eV | ||||
27-Dec-2023 | Figure4_Pt304Ni100Zr_relax_-2270_257 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2270.25652483; eV | ||||
27-Dec-2023 | Figure4_Pt303Ni100Zr1X1_relax_-2262_607 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2262.60656820; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond5_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.06295353; eV | ||||
27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_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 | - | -2275.75566353; eV |
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- 128 monte carlo
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