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

M06-2X/STO-3G for aFSeF

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

Differences greater than 80 are in the 80 bin. Differences less than -40 are in the -40 bin.

	10
	8
	6
	4
	2
	0
		-40			-30			-20			-10			0			10			20			30			40			50			60			70			80
Angle difference calc. - exp. (degrees)