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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_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 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 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 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 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 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 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 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 |
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