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/3-21G* for rNN

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

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

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

Bond lengths
Click on entry for experimental details.