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-F

PBEPBEultrafine/3-21G

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

Values greater than 2.04 are in the 2.04 bin. Values less than 1.99 are in the 1.99 bin.

	5
	4
	3
	2
	1
	0
		1.99			1.99			2.00			2.00			2.01			2.01			2.02			2.02			2.03			2.03			2.04
bond lengths (Å)