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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 101.4 101.3 0.1
Na2Cl2 Disodium dichloride 101.4 101.3 0.1
Na2Cl2 Disodium dichloride 101.4 100.5 0.9

HF/6-31G* for aClNaCl

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


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

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

  Species Name Difference (degrees)
Most negative difference Na2Cl2 Disodium dichloride 0.1
Most positive difference Na2Cl2 Disodium dichloride 0.9