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/cc-pVDZ for aHBN

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

Differences greater than 0.11 are in the 0.11 bin. Differences less than -0.01 are in the -0.01 bin.

	10
	8
	6
	4
	2
	0
		-0.01			0			0.01			0.02			0.03			0.04			0.05			0.06			0.07			0.08			0.09			0.1			0.11
Angle difference calc. - exp. (degrees)