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

BLYP/3-21G for d

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

Differences greater than 120 are in the 120 bin. Differences less than -120 are in the -120 bin.

	10
	8
	6
	4
	2
	0
		-120			-100			-80			-60			-40			-20			0			20			40			60			80			100			120
Angle difference calc. - exp. (degrees)