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

B2PLYP=FULLultrafine/3-21G for aFCI

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

Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

	10
	8
	6
	4
	2
	0
		-0.005			0			0.005			0.01			0.015			0.02			0.025			0.03			0.035			0.04			0.045			0.05			0.055
Angle difference calc. - exp. (degrees)