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

B3PW91/6-311G** for aHCC

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

Differences greater than 50 are in the 50 bin. Differences less than -10 are in the -10 bin.

	120
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	20
	0
		-10			-5			0			5			10			15			20			25			30			35			40			45			50
Angle difference calc. - exp. (degrees)