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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
15-Jan-2019 | 7c_Br_Br_ethyl_bromide_HBrstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1252.85271066; eV | ||||
17-Sep-2018 | 4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1247.19259606; 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 | ||||
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 |
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