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/6-311G* for aHBN

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

Differences greater than 1.38777878078145E-17 are in the 1.38777878078145E-17 bin. Differences less than -0.12 are in the -0.12 bin.

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		-0.12			-0.11			-0.1			-0.09			-0.08			-0.07			-0.06			-0.05			-0.04			-0.03			-0.02			-9.99999999999998E-03			1.38777878078145E-17
Angle difference calc. - exp. (degrees)