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

QCISD(TQ)/aug-cc-pVTZ

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

Values greater than 1.34 are in the 1.34 bin. Values less than 1.12 are in the 1.12 bin.

	6
	5
	4
	3
	2
	1
	0
		1.12			1.14			1.16			1.18			1.20			1.22			1.24			1.26			1.28			1.30			1.32			1.34
bond lengths (Å)