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

Лаборатория изучения механизмов органических реакций

Tautomers of H+(H2O)6

Inspired 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.
4.55 4.55 3.98 3.98 3.62 3.62 3.16 3.16 2.73 2.73 2.70 2.70 2.65 2.65 2.54 2.54 2.48 2.48 2.40 2.40 2.36 2.36 2.33 2.33 2.32 2.32 2.13 2.13 2.06 2.06 1.74 1.74 1.53 1.53 1.44 1.44 1.05 1.05 1.03 1.03 0.91 0.91 0.71 0.71 0.69 0.69 0.32 0.32 0.16 0.16 0.08 0.08 0.00 0.00

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 method

Methods: 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).

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 0.10 0.10 0.15 0.15 0.30 0.30 0.44 0.44 0.50 0.50 0.52 0.52 0.67 0.67 0.76 0.76 0.77 0.77 0.78 0.78 0.84 0.84 0.92 0.92 1.04 1.04 1.05 1.05 1.07 1.07 1.13 1.13 1.19 1.19 1.21 1.21 1.21 1.21 1.23 1.23 1.38 1.38 1.43 1.43 1.43 1.43 1.46 1.46 1.48 1.48 1.49 1.49 1.54 1.54 1.60 1.60 1.61 1.61 1.74 1.74 1.77 1.77 1.83 1.83 1.96 1.96 1.98 1.98 2.04 2.04 2.05 2.05 2.06 2.06 2.07 2.07 2.08 2.08 2.12 2.12 2.15 2.15 2.18 2.18 2.21 2.21 2.26 2.26 2.27 2.27 2.27 2.27 2.28 2.28 2.31 2.31 2.31 2.31 2.37 2.37 2.37 2.37 2.40 2.40 2.45 2.45 2.48 2.48 2.53 2.53 2.53 2.53 2.55 2.55 2.55 2.55 2.67 2.67 2.69 2.69 2.69 2.69 2.71 2.71 2.73 2.73 2.80 2.80 2.80 2.80 2.81 2.81 2.87 2.87 2.95 2.95 2.96 2.96 2.98 2.98 2.98 2.98 2.99 2.99 3.01 3.01 3.06 3.06 3.14 3.14 3.17 3.17 3.17 3.17 3.19 3.19 3.19 3.19 3.19 3.19 3.21 3.21 3.29 3.29 3.30 3.30 3.33 3.33 3.36 3.36 3.38 3.38 3.39 3.39 3.40 3.40 3.41 3.41 3.43 3.43 3.44 3.44 3.44 3.44 3.55 3.55 3.58 3.58 3.62 3.62 3.62 3.62 3.65 3.65 3.71 3.71 3.85 3.85 3.86 3.86 3.89 3.89 3.91 3.91 3.98 3.98 4.15 4.15 4.16 4.16 4.26 4.26 4.27 4.27 4.29 4.29 4.39 4.39 4.46 4.46 4.52 4.52 4.52 4.52 4.56 4.56 4.58 4.58 4.65 4.65 4.70 4.70 4.75 4.75 4.89 4.89 4.90 4.90 4.90 4.90 4.92 4.92 4.92 4.92 4.94 4.94 4.97 4.97 4.98 4.98 4.98 4.98 4.99 4.99 5.10 5.10 5.25 5.25 5.95 5.95
The red numbers are corresponding to the structures from previous figure.