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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-May-2016 | /empty_capsules_single_point C60_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
29-Mar-2017 | NR-fragsNb | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | ||||
29-Mar-2017 | NR-fragsNb_Region1 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | ||||
29-Mar-2017 | NR-fragsNb_Region2 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | ||||
29-Mar-2017 | Cs-Nb6_ | Serapian, Stefano | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
29-Mar-2017 | Frags_Nb_region1 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | ||||
29-Mar-2017 | Frags_Nb_region2 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | ||||
29-Mar-2017 | fragsNb | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | ||||
29-Mar-2017 | Cs-Ta6_ | Serapian, Stefano | ADF; 2016 | Geometry optimization | DFT | TZP | - | ||||
29-Mar-2017 | NR-fragsTa | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - |
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