Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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_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 | 2_Cl_uncappedO_fcO_X_ethane_Cladd_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1256.93588718; eV | |||
 | 17-Sep-2018 | 1_Cl_uncappedO_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1253.06994861; 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 | 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 | |||
 | 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 | 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 | 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 | 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 | 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 |
Results 21-30 of 51 (Search time: 0.001 seconds).