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

Лаборатория изучения механизмов органических реакций

All calculations
(site map)

Automatization of Tinker for conformational search

Hexaethylbenzene

Dimethoxyethane (DME)

Rosmaridiphenol Diacetate

Cryptands and Li⁺ complex

α- and β-carbocations

Conformations of ArH

See also conformations of Ar₃COH

Methods: MM (Vconf) — DFT (PRIRODA).
Energy (without ZPE) 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.