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

QCISD(TQ)/6-311G* for aHCH

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

Differences greater than 1.1 are in the 1.1 bin. Differences less than -0.1 are in the -0.1 bin.

	10
	8
	6
	4
	2
	0
		-0.1			0			0.1			0.2			0.3			0.4			0.5			0.6			0.7			0.8			0.9			1			1.1
Angle difference calc. - exp. (degrees)