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

PBE1PBE/STO-3G for aHOC

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

Differences greater than 22 are in the 22 bin. Differences less than -2 are in the -2 bin.

	10
	8
	6
	4
	2
	0
		-2			0			2			4			6			8			10			12			14			16			18			20			22
Angle difference calc. - exp. (degrees)