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)=FULL/aug-cc-pVTZ for aHCH

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

Differences greater than 25 are in the 25 bin. Differences less than -35 are in the -35 bin.

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