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

B3LYP/6-31G(2df,p) for rNH

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

Differences greater than 0.200 are in the 0.200 bin. Differences less than -1.000 are in the -1.000 bin.

	35
	30
	25
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	15
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	5
	0
		-1.000			-0.900			-0.800			-0.700			-0.600			-0.500			-0.400			-0.300			-0.200			-0.100			0.000			0.100			0.200
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.