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

PBEPBE/STO-3G

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

Values greater than 2.35 are in the 2.35 bin. Values less than 2.00 are in the 2.00 bin.

	5
	4
	3
	2
	1
	0
		2.00			2.05			2.10			2.15			2.20			2.25			2.30			2.35
bond lengths (Å)