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 C-I

QCISD/3-21G*

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

Values greater than 2.24 are in the 2.24 bin. Values less than 2.06 are in the 2.06 bin.

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	1
	0
		2.06			2.08			2.10			2.12			2.14			2.16			2.18			2.20			2.22			2.24
bond lengths (Å)