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 Bonds

MP2/6-31G* for rCN

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.800 are in the 0.800 bin. Differences less than -0.400 are in the -0.400 bin.

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		-0.400			-0.300			-0.200			-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.