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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_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_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.72919645; 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 | |||
 | 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_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_18_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -195.13583029; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_18_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -196.30338192; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_15_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -215.13198866; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_15_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -216.70767931; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_14_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -222.22165757; eV |
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