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

B97D3/3-21G for aFCI

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

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

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