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

PBE1PBE/STO-3G for aFCI

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

Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.

	10
	8
	6
	4
	2
	0
		-3.5			-3			-2.5			-2			-1.5			-1			-0.5			0			0.5			1			1.5			2			2.5
Angle difference calc. - exp. (degrees)