return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 104.5 102.6 1.9
H2O+ water cation 109.3 111.3 -2.0
H3O+ hydronium cation 111.3 120.0 -8.7

PBEPBE/3-21G* for aHOH

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


Differences greater than 3 are in the 3 bin. Differences less than -9 are in the -9 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
-9 -8 -7 -6 -5 -4 -3 -2 -1 0 1 2 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H3O+ hydronium cation -8.7
Most positive difference H2O Water 1.9