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

TPSSh/3-21G*

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

Values greater than 1.95 are in the 1.95 bin. Values less than 1.91 are in the 1.91 bin.

	5
	4
	3
	2
	1
	0
		1.91			1.92			1.92			1.93			1.93			1.94			1.94			1.95			1.95
bond lengths (Å)