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

QCISD/3-21G for aFCI

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

Differences greater than 0.55 are in the 0.55 bin. Differences less than -0.05 are in the -0.05 bin.

	10
	8
	6
	4
	2
	0
		-0.05			0			0.05			0.1			0.15			0.2			0.25			0.3			0.35			0.4			0.45			0.5			0.55
Angle difference calc. - exp. (degrees)