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 | 3a_Cl_fcO_ethyl_chloride_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1249.28460674; eV | |||
 | 17-Sep-2018 | 3a_Cl_fcO_ethyl_chloride_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1247.08105944; 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 | 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 | 3b_Cl_Cl_ethyl_chloride_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1254.02787130; eV | |||
 | 15-Jan-2019 | 3c_Cl_Cl_ethyl_chloride_HClstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1254.25428312; eV | |||
 | 17-Sep-2018 | 4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1248.47654672; 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 | 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-Apr-2018 | 4_O2_dissotiation | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1210.81037481; eV | |||
| 17-Apr-2018 | 5_2X_radicals_removed | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1197.26111227; eV | |||
 | 17-Sep-2018 | 5_Br_uncappedO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1253.47911711; eV | |||
 | 17-Sep-2018 | 5_Br_uncappedO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1253.76801819; eV | |||
 | 17-Sep-2018 | 5_Br_uncappedO_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1252.64400096; eV | |||
 | 17-Sep-2018 | 5a_Br_fcO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.21044364; eV | |||
 | 17-Sep-2018 | 5a_Br_fcO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.77218357; eV | |||
 | 17-Sep-2018 | 5a_Br_fcO_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1254.19301088; eV | |||
 | 17-Sep-2018 | 5b_Br_Br_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1261.20073887; eV | |||
 | 17-Sep-2018 | 5b_Br_Br_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1262.72394906; eV | |||
 | 17-Sep-2018 | 5b_Br_Br_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1260.50112172; eV |