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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.60621713; eV | |||
| 6-Nov-2023 | /CO2RR_on_CeO2 COo+Vo_on_CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -441.76886306; eV | |||
| 6-Nov-2023 | /CO2RR_on_CeO2 CO2o+Vo_on_CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -449.44398552; eV | |||
| 6-Nov-2023 | /CO2RR_on_CeO2 COo_on_CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -449.09208935; 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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- 47 Geometry optimization
- 28 N/A
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- 75 DFT