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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 | ||||
31-May-2018 | ScGdO@C1(36652)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.26692325; Eh |
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