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

PBEPBE/3-21G*

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

Values greater than 2.40 are in the 2.40 bin. Values less than 1.20 are in the 1.20 bin.

	12
	10
	8
	6
	4
	2
	0
		1.20			1.30			1.40			1.50			1.60			1.70			1.80			1.90			2.00			2.10			2.20			2.30			2.40
bond lengths (Å)