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

B97D3/6-31+G** for aDSD

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

Differences greater than 0.2 are in the 0.2 bin. Differences less than -0.4 are in the -0.4 bin.

	10
	8
	6
	4
	2
	0
		-0.4			-0.35			-0.3			-0.25			-0.2			-0.15			-9.99999999999999E-02			-4.99999999999999E-02			5.55111512312578E-17			0.05			0.1			0.15			0.2
Angle difference calc. - exp. (degrees)