Browsing by Author Abella, Laura
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2016 | Frequencies_of_Sc2O@Td(2)-C76 | Abella, Laura | ADF; 2012; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
 | 28-Jun-2017 | Lu3N@C80_mixte | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.96163559; eV | |||
| 28-Jun-2017 | Lu3N@C80_PHHJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.92251004; eV | |||
| 28-Jun-2017 | Lu3N@C80_THJ_ori1 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.80863320; eV | |||
| 28-Jun-2017 | Lu3N@C80_THJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.82350679; eV | |||
 | 21-Jul-2016 | Sc2@C2(44)-C90 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.15063412; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(15)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.48499152; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(9)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.49239308; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(32)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14522639; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_1 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.12107555; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_2 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.13411640; Eh | |||
 | 21-Jul-2016 | Sc2C2@D2(35)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14721399; Eh | |||
 | 1-Mar-2016 | Sc2O@Td(2)-C76_optimization | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP; TZ2P | -25.00749065; Eh | |||
| 17-Jul-2018 | ScGd@C84 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
| 17-Jul-2018 | ScGd@C84_ipr_21 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
| 17-Jul-2018 | ScGd@C84_ipr_23 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
| 31-May-2018 | ScGdC2@C1(34647)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.51750024; Eh | |||
| 31-May-2018 | ScGdC2@C1(36652)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.50153281; Eh | |||
| 31-May-2018 | ScGdC2@C1(39631)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.52842690; Eh | |||
| 31-May-2018 | ScGdC2@C2v(39705)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.52717263; Eh |