return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
Cl3PO Phosphoryl chloride 114.8 115.1 -0.3
OPCl Phosphorus oxychloride 110.0 108.2 1.9

B3LYP/CEP-121G for aOPCl

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


Differences greater than 2 are in the 2 bin. Differences less than -0.4 are in the -0.4 bin.

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

  Species Name Difference (degrees)
Most negative difference Cl3PO Phosphoryl chloride -0.3
Most positive difference OPCl Phosphorus oxychloride 1.9