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

CISD/6-31G* for rCF

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

Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

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	2
	0
		-0.030			-0.025			-0.020			-0.015			-0.010			-0.005			-0.000			0.005			0.010			0.015			0.020			0.025			0.030
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.