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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_4_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -194.54399097; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -194.49790155; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_4_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -195.17793846; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_15_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.94406647; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_15_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.94408321; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_11_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -149.56288180; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/bulk POSCAR_11_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -148.65693282; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -346.41941589; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 111_1550K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -26.80728587; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 211_1550K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -51.24742083; eV |
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