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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_6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45298642; eV | |||
![]() | 23-Oct-2023 | h_pt8,_top_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -704.57606104; eV | |||
![]() | 23-Oct-2023 | h_pt8,_top_site,_2_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -704.21191857; eV | |||
![]() | 23-Oct-2023 | h_pt8,_top_site,_3_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -703.56290202; eV | |||
![]() | 23-Oct-2023 | h_pt8,_top_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -704.83789873; eV | |||
![]() | 23-Oct-2023 | co_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 | - | -718.19392865; eV | |||
![]() | 23-Oct-2023 | 4f_core,_2_te,_label_12 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.89086244; eV | |||
![]() | 23-Oct-2023 | 4f_core,_1_te,_label_3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.39770856; eV | |||
![]() | 23-Oct-2023 | oh_pt8,_scnd_layer_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -712.07715451; eV | |||
![]() | 23-Oct-2023 | h2o_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 | - | -715.57870309; eV |
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- 110 H2O
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- 110 nanostructured catalysts
- 110 polarons
- 110 reducible oxides