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

MP2/3-21G for dCCCH

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

Differences greater than 180 are in the 180 bin. Differences less than -60 are in the -60 bin.

	10
	8
	6
	4
	2
	0
		-60			-40			-20			0			20			40			60			80			100			120			140			160			180
Angle difference calc. - exp. (degrees)