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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | 2Pd-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -430.37901769; eV | |||
 | 6-Nov-2023 | /CO2RR_on_2Ni-CeO2 CO2o+Vo_on_2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -448.06016469; 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 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_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 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_2Ni-CeO2 COo_on_2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -449.24396295; eV | |||
| 6-Nov-2023 | /CO2RR_on_CeO2 Co_on_CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -441.87312481; eV | |||
| 6-Nov-2023 | /CO2RR_on_CeO2 CO2o_on_CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -457.38129845; eV |
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