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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/CO top2 | 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 | /adsorption/CoMnO/H Mn | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -551.76809488; eV | |||
| 6-Sep-2023 | /adsorption/MnO/CH brg | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -506.82613297; eV | |||
| 6-Sep-2023 | /adsorption/MnO/CH o | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -508.53327053; eV | |||
| 6-Sep-2023 | /adsorption/Co/CO top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.56739569; eV | |||
| 6-Sep-2023 | /adsorption/Co/C hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.37767616; eV | |||
| 6-Sep-2023 | /adsorption/Co/H hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.85808746; 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 CH2+HtoCH3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -569.76430857; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH2 hcptofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -565.91804066; eV |
Results 61-70 of 980 (Search time: 0.001 seconds).