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. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-May-2019 | /FePO4 3_EaOC_Cl_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.78264594; eV | ||||
20-May-2019 | /FePO4 2_EaOC_Cl_Cladd_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1255.17963165; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Ofc_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1249.28460674; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Ou_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1247.77396714; eV | ||||
20-May-2019 | /FePO4 2_EaOC_Cl_Cladd_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1256.93588718; eV | ||||
20-May-2019 | /FePO4 1_EaOC_Cl_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1261.81406650; eV | ||||
20-May-2019 | /FePO4 1_EaOC_Ofc_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1254.56262318; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Cl_H-Clstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.77079799; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Ou_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1246.68264044; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Ou_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1247.77396714; eV |
Results 11-20 of 208 (Search time: 0.0 seconds).