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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /NEB/Co_site_on_CoMnOx CH+CH2toCHCH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -578.64515599; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH2 fcctohcp_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -565.98783726; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C2H4 hcptotop2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.88394627; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/H fcctohcp_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -553.59599441; eV | |||
| 6-Sep-2023 | /adsorption/Co/CH top_become_fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -449.46737695; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CO hcptotop2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -566.39367176; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CO OtoMn | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -564.79699835; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/O fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -557.04953221; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) CHOtoCH+O | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -456.46090062; eV | |||
| 6-Sep-2023 | /NEB/O_site_on_CoMnOx CH+HtoCH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -566.15965070; eV |
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