Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН
Лаборатория изучения механизмов органических реакций
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Conformational of HydroUsnic tautomers
Methods of conformational anlysis:Marvin conformers — MOPAC (RM1) — DFT (PRIRODA).Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
xyz-files with calculated chemical shifts averaged by cycle "C" conformers of low-energy tautomers (by Boltzmann distribution at 300K):
tau-1 tau-2