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/daug-cc-pVTZ for aHOS

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

Differences greater than 0.003 are in the 0.003 bin. Differences less than -0.003 are in the -0.003 bin.

	10
	8
	6
	4
	2
	0
		-0.003			-0.0025			-0.002			-0.0015			-0.001			-0.0005			0			0.0005			0.001			0.0015			0.002			0.0025			0.003
Angle difference calc. - exp. (degrees)