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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
C2H5Br Ethyl bromide 111.0 111.2 -0.2

mPW1PW91/6-31G** for aCCBr

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


Differences greater than 2.77555756156289E-17 are in the 2.77555756156289E-17 bin. Differences less than -0.24 are in the -0.24 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.24 -0.22 -0.2 -0.18 -0.16 -0.14 -0.12 -0.1 -0.08 -0.06 -0.04 -0.02 2.77555756156289E-17
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H5Br Ethyl bromide -0.2
Most positive difference C2H5Br Ethyl bromide -0.2