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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Feb-2022 | /UiO66-SO3_(N) N-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1739.46254955; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -297.28003035; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_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 | - | -312.12747314; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -315.79866448; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -313.50086135; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -305.54681806; 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 | ||||
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 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -300.72130945; 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 |
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