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

PBE1PBE/6-31G for rCS

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

Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

	10
	8
	6
	4
	2
	0
		-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070			0.080			0.090			0.100			0.110
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.