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/cc-pCVDZ for aHCH

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

Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 bin.

	10
	8
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	4
	2
	0
		-0.2			0			0.2			0.4			0.6			0.8			1			1.2			1.4			1.6			1.8			2			2.2
Angle difference calc. - exp. (degrees)