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

MP3/6-31+G** for aSCS

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

Differences greater than 0.0002 are in the 0.0002 bin. Differences less than -0.0022 are in the -0.0022 bin.

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	2
	0
		-0.0022			-0.002			-0.0018			-0.0016			-0.0014			-0.0012			-0.001			-8.00000000000001E-04			-0.0006			-0.0004			-2.00000000000001E-04			-4.33680868994202E-19			0.0002
Angle difference calc. - exp. (degrees)