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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/Cu2O/bulk 333_1550K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -692.04485986; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 333_700K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -737.84244488; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 300K_8layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -350.35790834; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_100 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -139.58691137; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_hcp2_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -482.54783342; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_bcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -60.07118409; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_bcc_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -7.55696432; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_bcc_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -477.46364432; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_fcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -120.50903896; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_bcc_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -201.32539833; eV |
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