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

ROHF/3-21G for aHCH

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

Differences greater than 30 are in the 30 bin. Differences less than -30 are in the -30 bin.

	14
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	2
	0
		-30			-25			-20			-15			-10			-5			0			5			10			15			20			25			30
Angle difference calc. - exp. (degrees)