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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 101.4 102.5 -1.1

B3LYP/6-31+G** for aClNaCl

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


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

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-1.1 -1 -0.9 -0.8 -0.7 -0.6 -0.5 -0.4 -0.3 -0.2 -9.99999999999999E-02 2.22044604925031E-16 0.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference Na2Cl2 Disodium dichloride -1.1
Most positive difference Na2Cl2 Disodium dichloride -1.1