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

B3PW91/STO-3G for aCCF

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

Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

	12
	10
	8
	6
	4
	2
	0
		-12			-10			-8			-6			-4			-2			0			2			4			6			8			10			12
Angle difference calc. - exp. (degrees)