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 I-I

CISD/6-311G*

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

Values greater than 2.73 are in the 2.73 bin. Values less than 2.61 are in the 2.61 bin.

	5
	4
	3
	2
	1
	0
		2.61			2.62			2.63			2.64			2.65			2.66			2.67			2.68			2.69			2.70			2.71			2.72			2.73
bond lengths (Å)