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

PBEPBEultrafine/6-31G* for rNH

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

Differences greater than 0.100 are in the 0.100 bin. Differences less than -1.100 are in the -1.100 bin.

	30
	25
	20
	15
	10
	5
	0
		-1.100			-1.000			-0.900			-0.800			-0.700			-0.600			-0.500			-0.400			-0.300			-0.200			-0.100			0.000			0.100
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.