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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 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 | |||
 | 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 | |||
| 19-Mar-2018 | EuOCl_101_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -136.11993748; eV | |||
| 19-Mar-2018 | EuOCl_102_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -185.63870413; eV | |||
| 19-Mar-2018 | EuOCl_110_surface | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -140.07908347; eV | |||
 | 20-May-2019 | /FePO4 11_EeOC_Cl_H-Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1252.67550711; 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 | 1a_Cl_fcO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.35455215; eV |
Results 151-160 of 208 (Search time: 0.001 seconds).