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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_id11_079_relax_-754_885 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.88505066; eV | |||
![]() | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn7_pt-bond6_ni-bond1_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.28796149; eV | |||
![]() | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn7_pt-bond5_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 | - | -2275.00594161; eV | |||
![]() | 27-Dec-2023 | Figure2_Zr_cn_7_ab_bond_2_index_130_relax_-2269_335 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33538836; eV | |||
![]() | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_2_index_319_relax_-2269_015 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.01524612; eV | |||
![]() | 27-Dec-2023 | Pt304Ni100Zrmu3Osp-2275_2960m150_10 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2275.29598091; eV | |||
![]() | 27-Dec-2023 | Pt304Ni100Zr-2270_2054m150_49 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -2270.20535723; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id179_005_relax_-773_223 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -773.22325701; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id180_019_relax_-771_395 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -771.39535142; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id162_033_relax_-749_056 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.05555501; eV |
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