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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_strain1_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 | - | -311.67128977; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 5_OH-H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.21162659; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -313.07333461; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -315.35082585; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.46265259; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -304.42596509; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -299.65654420; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -284.99530422; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.77690835; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_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 | - | -310.31875529; eV |
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