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/Def2TZVPP for dCCCO

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

Differences greater than 100 are in the 100 bin. Differences less than -140 are in the -140 bin.

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