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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 9_EeOC_Ofc-Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.70397776; eV | ||||
20-May-2019 | /FePO4 8_EeOC_Cl-Cladd_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1253.71774302; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Cl_H-Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.87941950; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Cl_H-Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1254.25428312; eV | ||||
20-May-2019 | /FePO4 9_EeOC_Ofc-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1252.73282597; eV | ||||
20-May-2019 | /FePO4 8_EeOC_Cl-Cladd_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.18951011; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Cl-Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1253.21445629; eV | ||||
20-May-2019 | /FePO4 6_EeOC_Cl_H-Clstrip_Initial | 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 1_EaOC_Cl_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1263.85671013; eV | ||||
20-May-2019 | /FePO4 1_EaOC_Ofc_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.27033237; eV |
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