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

Лаборатория изучения механизмов органических реакций

Title

Geometry optimization and NMR chemical shifts by DFT/PBE/L22 (PRIRODA program, basis aka cc-pCVTZ)

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 0.07 0.07 0.66 0.66 2.45 2.45 2.46 2.46 2.97 2.97 3.06 3.06 3.30 3.30 3.55 3.55 3.68 3.68