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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | 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 | 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 | 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 | 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 | 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_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 | 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 | 1b_Cl_Cl_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1262.58244154; eV |
Results 21-30 of 32 (Search time: 0.001 seconds).