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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/22/100 POSCAR_9_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -255.18442954; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_6_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -277.64894813; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_5_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -281.95106359; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_3_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -299.02992855; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_3_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -299.52170393; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_22_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.54005677; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_2_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -305.65959719; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_19_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -189.12450340; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_19_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -188.83435531; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_19_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -189.74812460; eV |
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