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

QCISD(T)/6-31G* for aHBF

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

Differences greater than 0.0008 are in the 0.0008 bin. Differences less than -0.0016 are in the -0.0016 bin.

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	0
		-0.0016			-0.0014			-0.0012			-0.001			-0.0008			-0.0006			-0.0004			-0.0002			-2.16840434497101E-19			0.0002			0.0004			0.0006			0.0008
Angle difference calc. - exp. (degrees)