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

HF/6-311G** for aFCI

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

Differences greater than 0.03 are in the 0.03 bin. Differences less than -0.03 are in the -0.03 bin.

	10
	8
	6
	4
	2
	0
		-0.03			-0.025			-0.02			-0.015			-0.01			-0.005			-3.46944695195361E-18			0.005			0.01			0.015			0.02			0.025			0.03
Angle difference calc. - exp. (degrees)