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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_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.63833036; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Ofc_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1247.08105944; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Ofc_H-Clstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1249.24093768; eV | ||||
20-May-2019 | /FePO4 4_EaOC_Cl_Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1248.47654672; eV | ||||
20-May-2019 | /FePO4 4_EaOC_Cl_Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1247.19259606; eV | ||||
20-May-2019 | /FePO4 9_EeOC_Ofc-Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.08133715; eV | ||||
20-May-2019 | /FePO4 8_EeOC_Cl-Cladd_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.58232533; eV | ||||
20-May-2019 | /FePO4 9_EeOC_Cl-Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1252.52790021; eV | ||||
20-May-2019 | /FePO4 10_EeOC_Cl-Clstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.08133715; eV | ||||
22-May-2019 | /FePO4 11_EeOC_Cl_H-Clstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.02379467; eV |
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