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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | 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 | |||
 | 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 | 1_Cl_uncappedO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.30360373; 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 | |||
 | 17-Sep-2018 | 1b_Cl_Cl_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1261.81406650; 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 | 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 | 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 | |||
 | 17-Sep-2018 | 1_Cl_uncappedO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.24921431; eV |
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