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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/22/111 POSCAR_10_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -198.05057895; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/111 POSCAR_10_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -190.94546787; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_6_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -277.18798777; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_5_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -284.32062281; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_5_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -283.76518309; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_23_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -154.57289232; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_23_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -154.62227325; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_2_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -303.25783504; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_23_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -155.66339495; eV | |||
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/03 20ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - |
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