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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(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/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 | |||
| 6-Sep-2023 | /adsorption/CoMnO/CH2 Mntofcc_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -565.91859907; 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/CH2 hcp_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -566.00109170; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C Mntobrg_sub | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.24411103; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C hcptobrg_Co | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -558.49434736; eV | |||
| 6-Sep-2023 | /adsorption/CoMnO/C OtoCO | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.15108897; 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 | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_27_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -217.96575031; eV |
Results 971-980 of 980 (Search time: 0.001 seconds).