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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_5_index_100_relax_-2269_912 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.91180068; eV | |||
![]() | 27-Dec-2023 | Ni100Pt305_-2264_298 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2264.29788819; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id166_026_relax_-747_366 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.36597758; eV | |||
![]() | 27-Dec-2023 | Figure1_Pt305Ni100_-2264_298 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2264.29788819; 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_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_id148_034_relax_-742_638 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -742.63800931; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id149_047_relax_-749_372 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -749.37177070; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id91_052_relax_-764_687 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -764.68738706; eV | |||
![]() | 27-Dec-2023 | FigureA1_nano_id90_050_relax_-761_991 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.99059395; eV |
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- 128 monte carlo
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- 128 vasp