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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 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 30 2019 15:39:58) complex | Single point | DFT | - | -332.06634052; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 30 2019 15:39:58) complex | Single point | DFT | - | -329.28205044; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain0 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -317.27906834; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 4_COCO_from_COCOK | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -342.19602849; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 5_OH-H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -326.27621033; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -343.13310990; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -326.31777009; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -346.04713884; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain2_0 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -314.60834774; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 5_OH_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.97946107; eV |
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