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

B3LYP/LANL2DZ for dOCCO

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

Differences greater than 10 are in the 10 bin. Differences less than -50 are in the -50 bin.

	10
	8
	6
	4
	2
	0
		-50			-45			-40			-35			-30			-25			-20			-15			-10			-5			0			5			10
Angle difference calc. - exp. (degrees)