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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
H2COO dioxymethyl 118.0 118.0 0.1

CCSD(T)=FULL/cc-pVDZ for aCOO

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.005 0 0.005 0.01 0.015 0.02 0.025 0.03 0.035 0.04 0.045 0.05 0.055
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2COO dioxymethyl 0.1
Most positive difference H2COO dioxymethyl 0.1