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/STO-3G for dCCCC

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

Differences greater than 300 are in the 300 bin. Differences less than -300 are in the -300 bin.

	10
	8
	6
	4
	2
	0
		-300			-250			-200			-150			-100			-50			0			50			100			150			200			250			300
Angle difference calc. - exp. (degrees)