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

B2PLYP=FULL/STO-3G for rCN

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

Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

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		-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800			0.900			1.000			1.100
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.