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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
CH3OH Methyl alcohol 108.9 109.0 -0.2
CH3OH Methyl alcohol 108.9 109.1 -0.2
HOCO+ Hydrocarboxyl cation 119.4 120.8 -1.4

B3LYP/aug-cc-pVQZ for aHOC

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -1.6 are in the -1.6 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HOCO+ Hydrocarboxyl cation -1.4
Most positive difference CH3OH Methyl alcohol -0.2