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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
C3H6 Cyclopropane 60.0 60.0 -0.0
CH2CHCH3 Propene 124.8 125.3 -0.5
C3H5 Allyl radical 124.6 124.9 -0.3

mPW1PW91/LANL2DZ for aCCC

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


Differences greater than 0.1 are in the 0.1 bin. Differences less than -0.5 are in the -0.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart
-0.5 -0.45 -0.4 -0.35 -0.3 -0.25 -0.2 -0.15 -9.99999999999999E-02 -4.99999999999999E-02 5.55111512312578E-17 5.00000000000001E-02 0.1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH3 Propene -0.5
Most positive difference C3H6 Cyclopropane -0.0