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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/Cu/bulk_MD 500K_fcc_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -15.11101805; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/bulk 222_700K | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -218.21678926; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_bcc_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -202.97909048; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_bcc_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -480.86665723; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_bcc_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -59.89507078; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/bulk_MD 300K_fcc_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -15.26377868; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -346.41941589; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/surfMD 111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -131.37747952; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/surfMD 211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -202.63782650; eV | |||
 | 22-Mar-2023 | /ini_data_source/Cu2O/surfMD 110 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -75.28295123; eV |
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