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

QCISD(T)=FULL/cc-pVTZ-PP for rCI

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

Differences greater than 0.008 are in the 0.008 bin. Differences less than -0.004 are in the -0.004 bin.

	10
	8
	6
	4
	2
	0
		-0.004			-0.003			-0.002			-0.001			0.000			0.001			0.002			0.003			0.004			0.005			0.006			0.007			0.008
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.