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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2018 | /Cr2Zn/230 Geometry_Optization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.83346606; Eh | ||||
20-Jul-2018 | /Cr2Ni/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.96003827; Eh | ||||
20-Jul-2018 | /Cr2Fe/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.08508090; Eh | ||||
20-Jul-2018 | /Cr2Mn/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.11248869; Eh |
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