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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Nov-2018 | 8 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.65378135; eV | ||||
5-Nov-2018 | 9 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.68993178; eV | ||||
5-Nov-2018 | 6 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.66621823; eV | ||||
5-Nov-2018 | 7 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.32525414; eV | ||||
5-Nov-2018 | 13 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1645.11465487; eV | ||||
5-Nov-2018 | 11 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1745.03908288; eV | ||||
5-Nov-2018 | 10 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1744.90453972; eV | ||||
5-Nov-2018 | 12 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1644.98581747; eV | ||||
5-Nov-2018 | 15 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1645.10092586; eV | ||||
5-Nov-2018 | 14 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -1645.01343891; eV |
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