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 aCCC

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

Differences greater than 110 are in the 110 bin. Differences less than -10 are in the -10 bin.

	100
	80
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	40
	20
	0
		-10			0			10			20			30			40			50			60			70			80			90			100			110
Angle difference calc. - exp. (degrees)