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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | FigureA1_nano_id107_068_relax_-761_302 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -761.30204634; eV | ||||
27-Dec-2023 | FigureA1_nano_id108_065_relax_-760_351 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.35077157; eV | ||||
27-Dec-2023 | FigureA1_nano_id109_069_relax_-760_439 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.43855741; eV | ||||
27-Dec-2023 | FigureA1_nano_id10_078_relax_-754_85 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -754.85032076; eV | ||||
27-Dec-2023 | FigureA1_nano_id110_066_relax_-760_512 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.51201829; eV | ||||
27-Dec-2023 | FigureA1_nano_id112_070_relax_-760_172 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.17249528; 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 | 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 | 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 | FigureA1_nano_id120_000_relax_-760_233 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -760.23265864; eV | ||||
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_id140_021_relax_-744_403 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.40286547; eV | ||||
27-Dec-2023 | FigureA1_nano_id141_032_relax_-747_954 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.95437271; eV | ||||
27-Dec-2023 | FigureA1_nano_id142_003_relax_-744_014 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.01388199; eV | ||||
27-Dec-2023 | FigureA1_nano_id143_017_relax_-746_604 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -746.60437903; eV | ||||
27-Dec-2023 | FigureA1_nano_id144_006_relax_-744_032 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -744.03182227; eV | ||||
27-Dec-2023 | FigureA1_nano_id145_002_relax_-745_092 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -745.09238213; eV | ||||
27-Dec-2023 | FigureA1_nano_id146_044_relax_-747_553 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:39:51) gamma-only | Geometry optimization | DFT | - | -747.55349287; eV |