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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/C toptohcp_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.23521398; eV | |||
| 6-Sep-2023 | /NEB/Co_site_on_CoMnOx HdiffonCo12Mn4O5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -560.75838994; 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 | /NEB/Co_site_on_CoMnOx CO+HtoCHO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -570.31646648; eV | |||
| 6-Sep-2023 | /NEB/Co_site_on_CoMnOx COtoC+O | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -566.39987681; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CHO+CH2toCH2CHO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -472.89294377; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CH2+CH2toC2H4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -469.58787190; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CH+CH2toCHCH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -465.91880267; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CH2+HtoCH3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -457.14900527; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CH+HtoCH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 08 2021 10:22:21) complex | Geometry optimization | DFT | - | -453.63773950; eV |
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