Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

All calculations
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Automatization of Tinker for conformational search

Hexaethylbenzene

Dimethoxyethane (DME)

Rosmaridiphenol Diacetate

Cryptands and Li⁺ complex

α- and β-carbocations

Conformational analysis of hexaethylbenzene

Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.