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

B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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

Values greater than 1.50 are in the 1.50 bin. Values less than 1.15 are in the 1.15 bin.

	5
	4
	3
	2
	1
	0
		1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50
bond lengths (Å)