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

mPW1PW91/6-31G for aHOC

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

Differences greater than 8 are in the 8 bin. Differences less than -16 are in the -16 bin.

	10
	8
	6
	4
	2
	0
		-16			-14			-12			-10			-8			-6			-4			-2			0			2			4			6			8
Angle difference calc. - exp. (degrees)