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

mPW1PW91/aug-cc-pVTZ for aCSC

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

Differences greater than 1.4 are in the 1.4 bin. Differences less than -1 are in the -1 bin.

	10
	8
	6
	4
	2
	0
		-1			-0.8			-0.6			-0.4			-0.2			0			0.2			0.4			0.6			0.8			1			1.2			1.4
Angle difference calc. - exp. (degrees)