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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Oct-2023 | oh_pt8,_top_site,_2_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -710.87035267; eV | |||
![]() | 23-Oct-2023 | oh_pt8,_top_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -711.20102617; eV | |||
![]() | 23-Oct-2023 | h2o_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 | - | -714.28624086; eV | |||
![]() | 23-Oct-2023 | h2o_pt8,_top_site,_1_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -715.28567618; eV | |||
![]() | 23-Oct-2023 | h2o_pt8,_top_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -715.55020841; eV | |||
![]() | 23-Oct-2023 | h2o_pt8,_top_site,_2_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -714.96419070; eV | |||
![]() | 23-Oct-2023 | co_pt8,_top_site,_3_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -716.46195900; 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_23 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.74331946; eV |
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- 110 CO
- 110 metal-support interactions
- 110 Pt