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-C

TPSSh/6-311G**

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

Values greater than 2.19 are in the 2.19 bin. Values less than 2.16 are in the 2.16 bin.

	5
	4
	3
	2
	1
	0
		2.16			2.16			2.17			2.17			2.18			2.18			2.19			2.19
bond lengths (Å)