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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 700K_bcc_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -474.65175812; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/bulk_MD 700K_bcc_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -201.48109520; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp1_333 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -405.41774789; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp1_444 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -960.82457062; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/bulk_MD 500K_hcp1_222 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -119.69310726; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_211 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -212.31129761; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -463.96536422; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_5layers_111 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -285.04512599; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_110 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -223.48511842; eV | ||||
22-Mar-2023 | /ini_data_source/Cu/surface_MD 700K_8layers_100 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -229.52654052; eV |
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