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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2018 | /ads_sn2_Co_Cu1 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -433.98136627; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu1 is | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -484.52535503; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu2 bh3nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -568.67962537; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu1 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -483.76426979; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu2 ch3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -561.82583541; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu2 fs | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.43014674; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu1 ch3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.83686174; eV | ||||
22-Aug-2018 | /bulk_opt/magnetic_determination anti | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.61798702; eV | ||||
23-Aug-2018 | /solvation/solv toluene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -92.95406231; eV | ||||
23-Aug-2018 | /solvation//solvation solv methyl_but_ol+4h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -97.23595157; eV |
Results 11-20 of 403 (Search time: 0.001 seconds).