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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_2Rh-CeO2 TS1_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:05:54) complex | Geometry optimization | DFT | - | -450.21109866; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Rh-CeO2 Co_on_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -443.48398483; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Rh-CeO2 TS2_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:05:54) complex | Geometry optimization | DFT | - | -436.06498278; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 CO2o_on_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -449.10817160; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 Co_on_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -439.34757670; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 TS1_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -445.79324966; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 CO2o+Vo_on_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -446.71816611; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 CO2o_on_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -454.20147316; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 COo_on_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -447.21113316; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Pd-CeO2 COo+Vo_on_2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | - |
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