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

HSEh1PBE/3-21G for rBB

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

Differences greater than 0.250 are in the 0.250 bin. Differences less than -0.350 are in the -0.350 bin.

	10
	8
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	4
	2
	0
		-0.350			-0.300			-0.250			-0.200			-0.150			-0.100			-0.050			0.000			0.050			0.100			0.150			0.200			0.250
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.