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

CISD/cc-pVDZ for aOCO

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

Differences greater than 1 are in the 1 bin. Differences less than -0.2 are in the -0.2 bin.

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