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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /adsorption/CoMnO/CH2 Mntofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -565.91859907; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH fcctohcp_CO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.38310249; eV | |||
| 6-Sep-2023 | /adsorption/Co/C2H4 from2CH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -470.12287909; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CO+HtoCHO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -457.52473407; eV | |||
| 6-Sep-2023 | /slab Co12Mn4O5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -557.01628157; eV | |||
| 6-Sep-2023 | /adsorption/MnO/CH m | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -506.73290143; eV | |||
| 6-Sep-2023 | /slab Co12Mn4O4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -549.71288311; eV | |||
| 6-Sep-2023 | /adsorption/Co/H fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.89667490; eV | |||
| 6-Sep-2023 | /NEB/Co_site_on_CoMnOx HdiffonCo12Mn4O4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -553.63925752; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH OtoCHO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -560.90270640; eV |
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