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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_23_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -165.02213846; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_23_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -166.60517507; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_20_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.88065361; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_20_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.46336191; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_2_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -305.60095558; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_17_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -201.96651161; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_16_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -208.86564778; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_17_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -202.21863231; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_17_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -202.61935881; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_14_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -220.93602346; eV |
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