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/6-31G** for aHCC

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

Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.

	120
	100
	80
	60
	40
	20
	0
		-15			-10			-5			0			5			10			15			20			25			30			35			40			45
Angle difference calc. - exp. (degrees)