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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/O_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 | - | -569.76587041; 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 | /adsorption/CoMnO/H 5O_I | 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 | /adsorption/CoMnO/CH2 O | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -564.54377534; eV | |||
| 6-Sep-2023 | /adsorption/MnO/CH2 o | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -512.76866319; eV | |||
| 6-Sep-2023 | /NEB/Co(0001) COtoC+O | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.59001667; eV | |||
| 6-Sep-2023 | /adsorption/Co/O fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.44723117; eV | |||
| 6-Sep-2023 | /adsorption/Co/O hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.57806326; eV | |||
| 6-Sep-2023 | /adsorption/MnO m | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -500.64923981; eV | |||
| 6-Sep-2023 | /NEB/Co_site_on_CoMnOx CH+HtoCH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 08 2021 10:22:21) complex | Geometry optimization | DFT | - | -566.31098116; eV |
Results 41-50 of 980 (Search time: 0.001 seconds).