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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2020 | CH4_on_Pb111-O | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -163.34457518; eV | |||
 | 10-Feb-2020 | CHOH_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -149.82491741; eV | |||
 | 10-Feb-2020 | CHO_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -149.95313460; eV | |||
 | 10-Feb-2020 | CO_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -143.55947537; eV | |||
 | 10-Feb-2020 | CH_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -139.21169986; eV | |||
 | 10-Feb-2020 | CHO_on_O_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -156.61504082; eV | |||
 | 14-Sep-2016 | O-t_13L_105 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1287.49615937; eV | |||
 | 14-Sep-2016 | O-t_13L_001 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1291.91867127; eV | |||
 | 14-Sep-2016 | O-t_13L_198 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1280.26383946; eV | |||
 | 14-Sep-2016 | O-t_13L_136 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1286.60596086; eV |
Results 31-40 of 35170 (Search time: 0.005 seconds).