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 104.5 104.4 0.1
H2O+ water cation 109.3 108.7 0.6

PBEPBEultrafine/6-311+G(3df,2p) for aHOH

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


Differences greater than 1.1 are in the 1.1 bin. Differences less than -0.1 are in the -0.1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.1 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2O Water 0.1
Most positive difference H2O+ water cation 0.6