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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_13_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -172.57508071; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_13_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -172.17263066; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_1_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -263.51954341; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_12_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.43666508; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_12_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -180.14440898; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_12_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.51783158; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_1_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -263.51891877; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_9_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -256.40558741; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_9_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -249.80994402; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_8_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -262.05171631; eV |
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