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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_HS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.648840113; Eh | |||
 | 1-Feb-2017 | /Cs(10528)-C72 Sc2O@Cs(10528)-C72H8 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -24.99810748; Eh | |||
| 1-Feb-2017 | /Cs(10528)-C72 Sc2C@Cs(10528)-C72F8 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -24.91141863; Eh | |||
| 1-Feb-2017 | /Cs(51365)-C84 Y3N@Cs(51365)-C84F2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -28.32997267; Eh | |||
| 1-Feb-2017 | /Ih(7)-C80 Sc3N@Ih(7)-C80H6 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.47416130; Eh | |||
| 1-Feb-2017 | /Cs(39663)-C82 Y3N@Cs(39663)-C82F2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.67180303; Eh | |||
| 1-Feb-2017 | /C2v(11188)-C72 C2v(11188)-C72H4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.70263198; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 D5h(271)-C50H | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -15.94752039; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Ca@D5h(271)-C50Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -16.00023850; Eh | |||
| 1-Feb-2017 | /D5h(271)-C50 Sr@D5h(271)-C50F10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.49763714; Eh |
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