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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 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -298.16133257; 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_5 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -330.40522191; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -334.85923691; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 3_COH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -330.44407638; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -315.51130635; eV | |||
 | 31-May-2022 | /Cu-CO2_100/Cu-CO2_100_strain1_5 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -327.52633846; 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 | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -314.01264822; eV | |||
 | 31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain2_0 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -311.77019248; eV |
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