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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/22/110 POSCAR_1_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.92425025; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_10_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -244.25280232; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_10_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -247.77066053; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_9_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -253.74826875; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_8_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -264.01891467; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_8_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -263.30854646; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_7_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.41768521; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -288.84151178; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_4_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.99429284; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/100 POSCAR_2_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -306.44524386; eV |
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