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(TQ)=FULL/aug-cc-pVTZ for rOH

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

Differences greater than 0.002 are in the 0.002 bin. Differences less than -0.022 are in the -0.022 bin.

	10
	8
	6
	4
	2
	0
		-0.022			-0.020			-0.018			-0.016			-0.014			-0.012			-0.010			-0.008			-0.006			-0.004			-0.002			-0.000			0.002
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.