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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,_1_te,_label_4 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.42832396; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_2 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.41210724; eV | ||||
23-Oct-2023 | h2o_pt8,_top_site,_3_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -714.42323456; eV | ||||
23-Oct-2023 | h_pt8,_scnd_layer_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -705.09097758; eV | ||||
23-Oct-2023 | co_pt8,_top_site,_2_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -716.97992365; eV | ||||
23-Oct-2023 | co_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 | - | -717.26084676; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_45 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.92782527; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_26 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.77013186; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_24 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.69539366; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_13 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.86004395; eV |
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- 110 ceria
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