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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2018 | EuOCl(110)_2x2x1 | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -555.84757662; eV | |||
 | 17-Sep-2018 | 3b_Cl_Cl_ethyl_chloride_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.78264594; eV | |||
 | 17-Sep-2018 | 7b_Br_Br_ethyl_bromide_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.62043320; eV | |||
| 19-Mar-2018 | EuOCl_101_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -136.11993748; eV | |||
| 19-Mar-2018 | EuOCl_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -185.63870413; eV | |||
| 19-Mar-2018 | EuOCl_110_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -140.07908347; eV | |||
 | 17-Sep-2018 | 8_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1248.04858115; 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 | 3a_Cl_fcO_ethyl_chloride_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.95361862; eV |
Results 101-110 of 145 (Search time: 0.001 seconds).