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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -295.05977176; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -303.64579116; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -298.90511925; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -298.61584486; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.02300332; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -300.69701225; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain2_0 4_COCO_from_COCOK | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -341.31444156; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain2_0 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -342.24345779; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain2_0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -345.16471532; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain2_0 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -329.54880245; eV |
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