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/cc-pV(T+d)Z for aHCF

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

Differences greater than 0.22 are in the 0.22 bin. Differences less than -0.02 are in the -0.02 bin.

	10
	8
	6
	4
	2
	0
		-0.02			0			0.02			0.04			0.06			0.08			0.1			0.12			0.14			0.16			0.18			0.2			0.22
Angle difference calc. - exp. (degrees)