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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 1_EaOC_Ofc_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.35455215; eV | ||||
20-May-2019 | /FePO4 2_EaOC_Cl_Cladd_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1255.20363405; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Ofc_H-Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1248.82058704; eV | ||||
22-May-2019 | /FePO4 10_EeOC_Cl_Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.47257201; eV | ||||
20-Dec-2017 | s-10-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -710.00067524; eV | ||||
20-Dec-2017 | s-10-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -708.47099253; eV | ||||
20-May-2019 | /FePO4 1_EaOC_Ou_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.30360373; eV | ||||
20-Dec-2017 | s-7a-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -707.43415582; eV | ||||
20-Dec-2017 | s-7-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -709.20289564; eV | ||||
20-Dec-2017 | s-9-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.30319291; eV |
Results 31-40 of 3264 (Search time: 0.003 seconds).