Browsing by Author Scharfe, Matthias
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
17-Sep-2018 | 6_Br_uncappedO_fcO_X_ethane_Bradd_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1252.78836354; eV | ||||
17-Sep-2018 | 6_Br_uncappedO_fcO_X_ethane_Bradd_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1254.14938155; eV | ||||
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 | 7_Br_uncappedO_ethyl_bromide_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.16676336; eV | ||||
17-Sep-2018 | 7_Br_uncappedO_ethyl_bromide_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1246.10414619; 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 | 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_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1246.35595969; eV | ||||
17-Sep-2018 | 7b_Br_Br_ethyl_bromide_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1253.07196789; 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 | ||||
17-Sep-2018 | 7b_Br_Br_ethyl_bromide_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1252.24780019; 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 | 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 | 8_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1247.08356951; eV | ||||
17-Sep-2018 | 8_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1244.35427262; eV | ||||
29-Mar-2018 | bottom_capped_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1171.37168600; eV | ||||
29-Mar-2018 | Cl-Fe_H-Fe_bottom_capped_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1177.72013406; eV | ||||
29-Mar-2018 | Cl-Fe_H-Fe_double_capped_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1199.12215789; eV | ||||
29-Mar-2018 | Cl-Fe_H-O_bottom_capped_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1179.07679767; eV |