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

CCD/Sadlej_pVTZ for aHCH

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

Differences greater than 0.5 are in the 0.5 bin. Differences less than -0.7 are in the -0.7 bin.

	10
	8
	6
	4
	2
	0
		-0.7			-0.6			-0.5			-0.4			-0.3			-0.2			-9.99999999999999E-02			1.11022302462516E-16			0.1			0.2			0.3			0.4			0.5
Angle difference calc. - exp. (degrees)