Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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Tautomers of H+(H2O)6Inspired by Steven M Bachrach and Henry Rzepa blogs.Methods: MM (Marvin) — RM1+PM6 (MOPAC2009) — DFT (PRIRODA). Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (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. GIF from molden: 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 The same by another methodMethods: Coalescence Kick (CK) — DFT (PRIRODA).CK method: Sergeeva A.P., Averkiev B.B., Zhai H.-J., Boldyrev A.I., and Wang L.-S. J. Chem. Phys. 134, 224304 (2011) Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
The red numbers are corresponding to the structures from previous figure. | ||||||||||||||||||||||