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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Oct-2023 | h2o_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 | - | -715.05451944; 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,_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,_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 | oh_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 | - | -711.17327457; eV | |||
![]() | 23-Oct-2023 | oh_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 | - | -711.67613085; eV | |||
![]() | 23-Oct-2023 | oh_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 | - | -710.44399806; eV | |||
![]() | 23-Oct-2023 | oh_pt8,_top_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -711.50084891; eV | |||
![]() | 23-Oct-2023 | h2o_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 | - | -715.93070706; eV | |||
![]() | 23-Oct-2023 | co_pt8,_top_site,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -717.53103359; eV |
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