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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
Na2Cl2 Disodium dichloride 101.4 101.6 -0.2

B3LYP/CEP-121G* for aClNaCl

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


Differences greater than 0.08 are in the 0.08 bin. Differences less than -0.16 are in the -0.16 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.16 -0.14 -0.12 -0.1 -0.08 -0.06 -0.04 -0.02 0 0.02 0.04 0.06 0.08
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference Na2Cl2 Disodium dichloride -0.2
Most positive difference Na2Cl2 Disodium dichloride -0.2