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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
LiOH lithium hydroxide 180.0 0.0 180.0

CCSD/6-31G* for aHOLi

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


Differences greater than 220 are in the 220 bin. Differences less than -20 are in the -20 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-20 0 20 40 60 80 100 120 140 160 180 200 220
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference LiOH lithium hydroxide 180.0
Most positive difference LiOH lithium hydroxide 180.0