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/6-31G* for rCS

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

Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.160 are in the -0.160 bin.

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	2
	0
		-0.160			-0.140			-0.120			-0.100			-0.080			-0.060			-0.040			-0.020			0.000			0.020			0.040			0.060			0.080
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.