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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_10_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -341.06683323; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_7_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -217.66270882; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_6_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -224.51346780; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_4_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -240.97185912; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_3_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -249.10906736; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_3_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.75068994; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_18_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -141.46191295; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_18_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -140.48434047; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_17_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -150.07276012; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_16_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -153.80424456; eV |
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