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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_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 | - | -343.86949882; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -346.77814523; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -331.14555847; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -331.18695584; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -335.61270952; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -328.27307763; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -316.26214439; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_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 | - | -342.92757518; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_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 | - | -327.01085807; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -327.06728435; eV |
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