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

B1B95/3-21G for aFCI

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

Differences greater than 0.08 are in the 0.08 bin. Differences less than -0.16 are in the -0.16 bin.

	10
	8
	6
	4
	2
	0
		-0.16			-0.14			-0.12			-0.1			-0.08			-0.06			-0.04			-0.02			0			0.02			0.04			0.06			0.08
Angle difference calc. - exp. (degrees)