Browsing by Subject nanostructured catalysts
Showing results 1 to 20 of 110
next >
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_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 | 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 | 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 | 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_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.56915252; eV | ||||
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 | 4f_core,_1_te,_label_7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -700.17482111; 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,_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 | ||||
23-Oct-2023 | 4f_core,_2_te,_label_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.86572130; 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 | ||||
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,_2_te,_label_23 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.74331946; 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_25 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.90638231; 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_33 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.67706154; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_34 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.65448970; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_35 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.86518905; 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 |