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

PBEPBEultrafine/aug-cc-pVDZ for aHBN

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

Differences greater than 0.00025 are in the 0.00025 bin. Differences less than -0.00035 are in the -0.00035 bin.

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		-0.00035			-0.0003			-0.00025			-0.0002			-0.00015			-0.0001			-0.00005			-5.42101086242752E-20			0.00005			0.0001			0.00015			0.0002			0.00025
Angle difference calc. - exp. (degrees)