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 Angles

B2PLYP=FULLultrafine/6-31G for aCCF

Histogram of angle differences (in degrees) vs number of species

Differences greater than 1 are in the 1 bin. Differences less than -11 are in the -11 bin.

	10
	8
	6
	4
	2
	0
		-11			-10			-9			-8			-7			-6			-5			-4			-3			-2			-1			0			1
Angle difference calc. - exp. (degrees)