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-O

ROHF/3-21G*

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

Values greater than 1.65 are in the 1.65 bin. Values less than 1.05 are in the 1.05 bin.

	18
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	14
	12
	10
	8
	6
	4
	2
	0
		1.05			1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50			1.55			1.60			1.65
bond lengths (Å)