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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_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_7_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -362.96699688; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_8_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -355.84106132; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_8_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -357.92621919; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_7_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -363.34317187; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_6_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.15045584; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_6_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.27859866; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_6_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.75919045; 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 |
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