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

B3PW91/3-21G for aCNC

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

Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.

	10
	8
	6
	4
	2
	0
		-5			-4			-3			-2			-1			0			1			2			3			4			5			6			7
Angle difference calc. - exp. (degrees)