Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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Water catalysis of 1,5-OH shiftEnergy (without ZPE) and geometry by 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. Imaginary frequency (717 cm-1) of the C-O_aq transition state. IRC path for C_aq ⇄ O_aq Download IRC in xyz format: C⇄O C_aq⇄O_aq TS with freq in molden format: C⇄O C_aq⇄O_aq | ||||||||||||||||||||||