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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,_2_te,_label_22 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.73065003; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45967904; eV | ||||
23-Oct-2023 | h_pt8,_scnd_layer_site,_2_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -704.16881884; eV | ||||
23-Oct-2023 | h_pt8,_scnd_layer_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -704.70157925; eV | ||||
23-Oct-2023 | h_pt8,_scnd_layer_site,_3_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -703.37832499; eV | ||||
23-Oct-2023 | co_pt8,_top_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -717.30269769; eV | ||||
23-Oct-2023 | co_pt8,_scnd_layer_site,_3_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -716.43220110; eV | ||||
23-Oct-2023 | co_pt8,_scnd_layer_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -717.79818623; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_36 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.71705459; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_16 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.89476195; eV |
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- 170 CeO2
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