Browsing by Title
Showing results 4576 to 4595 of 63196
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Agk_SH-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -486.65799997; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Agk_SH-tc_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -461.31078268; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.37735028; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_00-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -493.63691302; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -494.23802291; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_00-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -468.21759830; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-2tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -469.81127330; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -502.89287420; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-c_00-2t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -451.76740280; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -502.88083678; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -486.38967227; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Ags_SH-tc_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -461.27907324; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Cuk | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -520.68566278; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Cuk_00-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -494.80145751; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Cuk_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -494.94848906; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Cuk_00-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -469.20988168; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au24Cuk_SH-2tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -471.04395427; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Ag2k | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.32909116; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Ag2k_far | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.35949567; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Ag2ks | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.02106755; eV |