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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_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_2Ni-CeO2 CO2o_on_2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -455.97837016; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Ni-CeO2 TS2-2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -440.61840861; 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_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 | 2Rh-CeO2_other_unstable_configuration_2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.75839859; eV | |||
| 6-Nov-2023 | 2Cu-CeO2_other_unstable_configuration_3 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -427.33908040; eV |
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