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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/surface/22/111 POSCAR_7_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -217.64280972; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_7_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -219.65140976; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_6_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -223.24008738; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_5_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -233.63026661; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_4_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -240.64218872; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -240.94002794; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_2_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -254.83574312; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_19_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -133.79021641; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_18_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -140.84428837; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_17_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -149.33960825; eV |
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