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

MP3/CEP-31G

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

Values greater than 1.28 are in the 1.28 bin. Values less than 1.17 are in the 1.17 bin.

	5
	4
	3
	2
	1
	0
		1.17			1.18			1.19			1.20			1.21			1.22			1.23			1.24			1.25			1.26			1.27			1.28
bond lengths (Å)