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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_valence,_2_te,_label_13 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.34575120; eV | ||||
23-Oct-2023 | 4f_valence,_2_te,_label_12 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.29037900; eV | ||||
23-Oct-2023 | 4f_valence,_1_te,_label_6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -701.15963474; eV | ||||
23-Oct-2023 | 4f_valence,_1_te,_label_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -701.24502744; eV | ||||
23-Oct-2023 | 4f_valence,_1_te,_label_4 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.14461262; eV | ||||
23-Oct-2023 | pt8_ceo2,_4f_valence,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -700.92563994; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_566 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.87110623; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_466 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.47080742; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_456 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.86664850; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_366 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.71887958; eV |
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- 170 CeO2
- 170 ceria
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- 110 CO
- 110 electron transfer
- 110 electronic metal-support interact...
- 110 H2O
- 110 metal-support interactions
- 110 nanostructured catalysts
- 110 polarons
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