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 O-C

B3PW91/daug-cc-pVTZ

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

Values greater than 1.55 are in the 1.55 bin. Values less than 1.10 are in the 1.10 bin.

	18
	16
	14
	12
	10
	8
	6
	4
	2
	0
		1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50			1.55
bond lengths (Å)