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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-Dec-2020 | /Pristine-Fe-MOF-74 B-AFM-DOS | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | DFT | - | -1210.42341291; eV | ||||
5-Dec-2020 | /Defective-Fe-MOF-74 C-DOS | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | DFT | - | -2371.12117851; eV | ||||
5-Dec-2020 | /Defective-Fe-MOF-74 D-DOS | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | DFT | - | -2370.99766971; eV | ||||
6-Nov-2020 | H₂O-solv | Morales-Vidal, Jordi | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -14.52171226; eV |
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