Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Sep-2018 | 7_Br_uncappedO_ethyl_bromide_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.59129482; eV | ||||
17-Sep-2018 | 4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.86736159; eV | ||||
17-Sep-2018 | 2_Cl_uncappedO_fcO_X_ethane_Cladd_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.20363405; eV | ||||
17-Sep-2018 | 1b_Cl_Cl_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1262.58244154; eV | ||||
17-Sep-2018 | 1b_Cl_Cl_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1263.85671013; eV | ||||
17-Sep-2018 | 6_Br_uncappedO_fcO_X_ethane_Bradd_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1253.96653108; eV |
Results 51-56 of 56 (Search time: 0.001 seconds).