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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_100/Cu-CO2_100_strain0_5 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -336.20997865; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0_5 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -331.72902503; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -316.10096775; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -313.78338059; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0_5 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -328.86344050; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -316.85629332; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 4_COCO_from_COCOK | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -312.43909482; 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_strain0_5 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.86441984; 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 |
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