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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Oct-2023 | 4f_core,_3_te,_label_225 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.84908972; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_224 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.57688524; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_223 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.68651177; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_156 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.29694870; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_146 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.03047914; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_145 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.28667603; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_136 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.09364935; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_135 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.27001159; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_134 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.00135237; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_133 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.06396752; eV |
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- 110 DFT
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- 110 metal-support interactions
- 110 nanostructured catalysts
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- 110 vasp