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/6-31G* for aCCF

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

Differences greater than 0.8 are in the 0.8 bin. Differences less than -1.6 are in the -1.6 bin.

	10
	8
	6
	4
	2
	0
		-1.6			-1.4			-1.2			-1			-0.8			-0.6			-0.4			-0.2			2.22044604925031E-16			0.2			0.4			0.6			0.8
Angle difference calc. - exp. (degrees)