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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/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 | /adsorption/Co/H top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.28031468; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C top2tobrg_sub | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.24307536; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C2H4 fcctotop2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.86444360; 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/C2H4 Otophy | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -581.81967962; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C2H4 top2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.87826344; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C2H4 Mntophy | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.02486153; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C2H4 top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.57221673; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C fcctohcp_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.23444169; eV |
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