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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-charged Au23Cu2ks_SH-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -504.69246496; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2ks_SH-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -488.19377636; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -521.10656540; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_00-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -495.27906198; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -495.69160776; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_00-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -469.37245454; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_far | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -521.00554484; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_SH-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -504.61280941; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_SH-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -504.58982259; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2s_SH-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -488.10151355; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au23Cu2sk_far | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -521.14142401; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.70394313; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_00-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -493.91420345; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -494.28934435; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_00-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -468.53816440; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_SH-2tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -470.07885106; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_SH-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -503.16128911; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_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 | - | -451.65553545; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged Au24Agk_SH-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -503.19449125; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25-charged 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 |