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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 COo_on_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -451.34739848; eV | ||||
6-Nov-2023 | /AIMD_calculations_on_2Pd-CeO2 AIMD_on_2Pd-CeO2_in_an_0_3V_Å_electric_field | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -428.94877235; eV | ||||
6-Nov-2023 | /AIMD_calculations_on_2Pd-CeO2 AIMD_on_2Pd-CeO2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -426.70278016; eV | ||||
6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -424.05851172; eV | ||||
6-Nov-2023 | 2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -432.10537410; eV | ||||
6-Nov-2023 | 2Cu-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -427.09011013; eV | ||||
6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -429.66509502; eV | ||||
6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.40506063; eV | ||||
6-Nov-2023 | 2Cu-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -425.65853138; eV | ||||
6-Nov-2023 | 2Pd-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -426.97751932; eV |
Results 11-20 of 75 (Search time: 0.001 seconds).
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Calculation type
- 47 Geometry optimization
- 28 N/A
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- 75 DFT