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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2018 | ScGdC2@C1(39631)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.52842690; Eh | |||
| 31-May-2018 | ScGdO@C3v(8)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.34336247; Eh | |||
| 31-May-2018 | ScGdC2@C2v(9)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.55479204; Eh | |||
| 17-Jul-2018 | ScGd@C84_ipr_21 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
| 31-May-2018 | ScGdO@C1(36652)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.26692325; Eh | |||
| 17-Jul-2018 | ScGd@C84_ipr_23 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
| 17-Jul-2018 | ScGd@C84 | Abella, Laura | ADF; 2013; 01 | Single point Minimum | DFT | TZP; TZ2P | - |
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Subject
- 14 C82
- 14 fullerenes
- 14 Mixed Dimetallic Cluster Fullerenes
- 14 ScGdC2
- 14 ScGdO
Program name
- 17 ADF
Calculation type
Method
- 17 DFT