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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_Cl-Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.06979471; eV | |||
 | 20-May-2019 | /FePO4 9_EeOC_Cl-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1251.06633717; eV | |||
 | 20-Dec-2017 | d-13-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -702.21114721; 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-3-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -701.36569321; eV | |||
 | 20-Dec-2017 | d-3-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.67367001; eV | |||
 | 20-Dec-2017 | d-1a-1-Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -701.72077056; eV | |||
 | 20-Dec-2017 | d-1a-1-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -700.80669235; eV | |||
 | 20-Dec-2017 | d-1-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -694.09486329; eV | |||
 | 20-Dec-2017 | s-6-Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Geometry optimization | - | - | -699.68719920; eV |
Results 81-90 of 208 (Search time: 0.001 seconds).