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

B3LYP/Def2TZVPP for rCS

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

Differences greater than 0.400 are in the 0.400 bin. Differences less than -0.200 are in the -0.200 bin.

	30
	25
	20
	15
	10
	5
	0
		-0.200			-0.150			-0.100			-0.050			0.000			0.050			0.100			0.150			0.200			0.250			0.300			0.350			0.400
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.