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

MP2/STO-3G

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

Values greater than 3.05 are in the 3.05 bin. Values less than 2.70 are in the 2.70 bin.

	5
	4
	3
	2
	1
	0
		2.70			2.75			2.80			2.85			2.90			2.95			3.00			3.05
bond lengths (Å)