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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Nov-2019 | Ti(P5)22-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.33746071; Eh | ||||
18-Nov-2019 | Fe(Cp)2-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.97078216; Eh | ||||
18-Nov-2019 | Fe(Cp)2-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.96936250; Eh | ||||
18-Nov-2019 | Ti(P5)22-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.32792638; Eh |
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