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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 TS2_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -436.41495842; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 TS2_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -439.29204760; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 CO2o_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -451.40807270; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 COo_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -444.61835433; eV | |||
| 6-Nov-2023 | CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 14 2020 11:14:58) complex | Geometry optimization | DFT | - | -433.82392230; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 COo+Vo_on_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.79385672; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 Co_on_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.16220109; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 TS1_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:11:19) complex | Geometry optimization | DFT | - | -439.73168233; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 COo_on_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -440.96683237; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Rh-CeO2 COo+Vo_on_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -443.93442363; eV |
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