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 Calculated Bonds for O-O

B3LYP/6-311G**

Histogram of Bond lengths (in Å) vs number of species

Values greater than 1.70 are in the 1.70 bin. Values less than 1.10 are in the 1.10 bin.

	7
	6
	5
	4
	3
	2
	1
	0
		1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50			1.55			1.60			1.65			1.70
bond lengths (Å)