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

MP3=FULL/aug-cc-pVTZ for aHCC

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

Differences greater than 55 are in the 55 bin. Differences less than -5 are in the -5 bin.

	45
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	35
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	5
	0
		-5			0			5			10			15			20			25			30			35			40			45			50			55
Angle difference calc. - exp. (degrees)