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

CISD/6-31G* for rBB

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

Differences greater than 0.016 are in the 0.016 bin. Differences less than -0.008 are in the -0.008 bin.

	10
	8
	6
	4
	2
	0
		-0.008			-0.006			-0.004			-0.002			0.000			0.002			0.004			0.006			0.008			0.010			0.012			0.014			0.016
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.