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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_9_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -349.26587082; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_9_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -350.67423889; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_9_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -348.32288686; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_9_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -350.66868180; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_6_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.93270867; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_5_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -378.00061299; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_5_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.99202684; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_5_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -378.38500874; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_3_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -392.80378128; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_3_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -395.96262140; eV |
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