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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/22/211 POSCAR_30_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.89692207; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_28_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.77935456; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_24_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -240.89694339; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_2_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.67247755; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_21_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -255.98996998; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_21_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -260.15347113; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_21_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -261.43866756; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_19_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -275.64238039; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_18_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -282.23760681; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_17_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -288.85570259; eV |
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