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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 7_EeOC_Cl-Hstrip_Initial | 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 7_EeOC_Ofc-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1246.53273785; eV | |||
 | 20-May-2019 | /FePO4 7_EeOC_Cl-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1253.54820343; eV | |||
 | 20-Dec-2017 | d-11-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -702.17875706; eV | |||
 | 20-Dec-2017 | d-11-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -701.09574570; eV | |||
 | 20-Dec-2017 | d-1a-2-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | - | - | -700.19888866; eV | |||
 | 20-Dec-2017 | d-1a-2-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.56486661; eV | |||
 | 20-Dec-2017 | s-13-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -709.25046650; eV | |||
 | 20-Dec-2017 | s-12-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -709.81706827; eV | |||
 | 20-Dec-2017 | d-7a-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.52061397; eV |
Results 81-90 of 208 (Search time: 0.0 seconds).