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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Jul-2023 | Bi001-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -263.22809883; eV | |||
| 12-Jul-2023 | Bi001-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -262.64654413; eV | |||
| 12-Jul-2023 | Au-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -258.25172440; eV | |||
| 23-Jul-2023 | r-In2O3-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -606.64527962; eV | |||
| 23-Jul-2023 | r-In2O3-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -605.54896265; eV | |||
| 23-Jul-2023 | In2O3-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -464.32033992; eV | |||
| 23-Jul-2023 | In2O3-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -463.72498247; eV | |||
| 23-Jul-2023 | Cu111-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -266.31624129; eV | |||
| 23-Jul-2023 | Cu111-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -265.42710749; eV | |||
| 23-Jul-2023 | In101-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -187.75555709; eV |
Results 1-10 of 42 (Search time: 0.001 seconds).