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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_8_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.22592453; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_6_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -228.48640742; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_4_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -240.92579356; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_3_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -247.35002589; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_2_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -256.87693973; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_19_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -134.96905842; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_19_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -133.53635745; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_17_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -147.18769782; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_17_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -147.03972214; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_15_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -160.80213051; eV |
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