Browsing by Author Ibáñez-Alé, Enric
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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21-Feb-2024 | Au100-CO3rad | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.43572729; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au142Ag2k | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1925.38177620; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au142Ag2ks | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1925.00061788; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au142Cu2k | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1927.22968331; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au142Cu2ks | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1927.17552316; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1925.68107982; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk_00-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1900.40560841; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk_00-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1875.55139916; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk_SH-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1909.33680945; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk_SH-1_00-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1884.04386788; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Agk_SH-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1892.97633979; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1925.33430613; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags_00-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1900.56565904; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags_00-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1875.73581277; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags_SH-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1909.02657302; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags_SH-1_00-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1884.23925715; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Ags_SH-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1892.72524503; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Cuk | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1926.57139083; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Cuk_00-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1901.16060746; eV | ||||
18-Mar-2024 | /Au144_clusters/Ligand_stability_Au144 Au143Cuk_00-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1876.56116172; eV |