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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 C90_ABSA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
10-May-2016 | /empty_capsules_single_point C60_AASA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
10-May-2016 | /free_fullerene_optimisations C76 | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -24.65835102; Eh | ||||
10-May-2016 | /empty_capsules_single_point C78_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
10-May-2016 | /full_capsule_optimisations C70_AASB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -82.27414604; Eh | ||||
10-May-2016 | /full_capsule_optimisations C60_AASB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -78.89253015; Eh | ||||
10-May-2016 | /full_capsule_optimisations C60_SBSB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -78.91741368; Eh | ||||
10-May-2016 | /full_capsule_optimisations C90_ABSA | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -88.90410014; Eh | ||||
10-May-2016 | /single_point_half_capsules C60_AAAA_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
10-May-2016 | /single_point_half_capsules C70_ABSA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - |
Results 11-20 of 158 (Search time: 0.001 seconds).