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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2O Water 104.5 104.8 -0.4
H2O+ water cation 109.3 109.6 -0.3
H3O+ hydronium cation 111.3 112.5 -1.2

PBE1PBE/aug-cc-pVTZ for aHOH

Histogram of angle differences (in degrees) vs number of species


Differences greater than 2.22044604925031E-16 are in the 2.22044604925031E-16 bin. Differences less than -1.2 are in the -1.2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart
-1.2 -1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 2.22044604925031E-16
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H3O+ hydronium cation -1.2
Most positive difference H2O+ water cation -0.3