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

ROHF/6-311G* for aHCC

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

Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

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