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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_3_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.12791611; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -288.85899650; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_3_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -299.28407496; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_3_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -295.77589027; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_4_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.88763240; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_3_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.33797196; eV | |||
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 16ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 10-Nov-2023 | /NNP_application/annealing_convergence_test/annealing_rate/08 10ns | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_21_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -170.09243536; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/110 POSCAR_21_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.58043650; eV |
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