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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_strain0_5 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -300.39579443; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -297.84490689; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -286.08338107; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 5_OH_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.65366059; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -300.26386790; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -300.26386790; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -305.06117473; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -328.08354215; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -297.38596742; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -285.61490453; eV |
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