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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_Cu111 is | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -273.82057603; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -272.78233559; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.50231155; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.83892255; eV | |||
 | 22-Aug-2018 | /bulk_opt/magnetic_determination ferro | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.58245675; eV | |||
 | 22-Aug-2018 | /bulk_opt co_oh_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -106.68554452; eV | |||
 | 22-Aug-2018 | /bulk_opt bulk_Cu | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | DFT | - | -14.91368354; eV | |||
 | 22-Aug-2018 | /gas_opt bh3nh3_gas | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -36.91970268; eV | |||
 | 22-Aug-2018 | /gas_opt ch3oh_gas | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -30.20805107; eV | |||
 | 22-Aug-2018 | /gas_opt h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -14.22269730; eV |
Results 21-30 of 89 (Search time: 0.001 seconds).