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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 |
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Click on energy level to view 3D structure in browser (run JSmol) |
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