Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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Conformational analysis of cyclohexanoneMethods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (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. Conformational analysis of dianon etc.Methods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (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. Energy (without ZPE) and geometry riMP2/PBE/L1 (cc-pVDZ) (PRIRODA program). Conformational analysis of dianon condensation productsMethods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (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. Conformational analysis of dehydratation productsMethods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (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. | ||||||||||||||||