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(2df,p) for dHCCS

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

Differences greater than 100 are in the 100 bin. Differences less than -20 are in the -20 bin.

	10
	8
	6
	4
	2
	0
		-20			-10			0			10			20			30			40			50			60			70			80			90			100
Angle difference calc. - exp. (degrees)