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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/Cation_effect Au24Cus_SH_H_K-3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -532.03181480; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au24Cus_SH_H_K-5H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -562.30194938; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_CO2_Cs-3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -556.04406211; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_CO2_Cs-5H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -585.73876278; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_CO2_K-3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -556.16624504; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_CO2_K-5H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -585.86101392; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_H_Cs-3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -530.99086542; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_H_Cs-5H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -561.60784263; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_H_K-3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -531.14472437; eV | ||||
18-Mar-2024 | /Au25_clusters/Cation_effect Au25_SH_H_K-5H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -561.49481617; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 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 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 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 | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_00-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -493.27440471; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_00-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -493.85919444; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_00-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -467.94260275; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_far | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -519.05404321; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_SH-c | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -502.54040977; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_SH-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -502.58535650; eV | ||||
18-Mar-2024 | /Au25_clusters/Ligand_stability_Au25 Au23Ag2ks_SH-tc | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -486.10129350; eV |