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

Лаборатория изучения механизмов органических реакций

Conformational analysis of dimethoxyethane
Comparision of MM and DFT



Methods: MM (scan from tinker + confab) — DFT (PRIRODA).
MM energy by obminimize (openbabel).
DFT energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.00 0.00 0.35 0.35 0.36 0.36 1.35 1.35 1.52 1.52 1.76 1.76 1.85 1.85 1.91 1.91 2.35 2.35 2.54 2.54 3.14 3.14 3.30 3.30 3.38 3.38 3.43 3.43 3.56 3.56 3.74 3.74 4.48 4.48 4.52 4.52 4.97 4.97