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 | 3_Cl_uncappedO_ethyl_chloride_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.77396714; eV | |||
 | 17-Sep-2018 | 7a_Br_fcO_ethyl_brominde_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1248.67945884; eV | |||
 | 17-Sep-2018 | 7a_Br_fcO_ethyl_brominde_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.40861128; eV | |||
 | 17-Sep-2018 | 1a_Cl_fcO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.27033237; eV | |||
 | 19-Mar-2018 | EuOCl_102_surface_from_EuOBr_102 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -168.19535264; eV | |||
| 19-Mar-2018 | EuOCl_bulk_DFTU_4_5 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -48.74261375; eV | |||
 | 17-Sep-2018 | 3b_Cl_Cl_ethyl_chloride_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.63833036; eV | |||
 | 17-Sep-2018 | 3_Cl_uncappedO_ethyl_chloride_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1248.15218457; eV | |||
| 18-Sep-2018 | EuOCl(101)_2x3x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -858.21432292; eV | |||
| 18-Sep-2018 | EuOCl(102)_1x3x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -572.32574999; eV |
Results 91-100 of 145 (Search time: 0.002 seconds).