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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 99.1 2.3

B3LYP/CEP-31G* for aClNaCl

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


Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2 2.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference Na2Cl2 Disodium dichloride 2.3
Most positive difference Na2Cl2 Disodium dichloride 2.3