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

MP4/6-31G* for aHCH

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

Differences greater than 90 are in the 90 bin. Differences less than -30 are in the -30 bin.

	120
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	20
	0
		-30			-20			-10			0			10			20			30			40			50			60			70			80			90
Angle difference calc. - exp. (degrees)