Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2023 | 2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -427.60010666; eV | ||||
6-Nov-2023 | 2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.42141085; eV | ||||
6-Nov-2023 | 2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.42141085; eV | ||||
6-Nov-2023 | /CO2RR_on_2Rh-CeO2 CO2o_on_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -458.62953030; eV | ||||
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 | 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 | /CO2RR_on_2Ni-CeO2 TS1-2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -448.24515832; eV | ||||
6-Nov-2023 | /CO2RR_on_2Cu-CeO2 COo+Vo_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -436.35767860; eV | ||||
6-Nov-2023 | /CO2RR_on_2Cu-CeO2 CO2o+Vo_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -445.06801572; eV | ||||
6-Nov-2023 | /CO2RR_on_2Cu-CeO2 TS1_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -444.40374319; eV |
Results 1-10 of 48 (Search time: 0.001 seconds).