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

ROHF/aug-cc-pVTZ for aHCF

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

Differences greater than 4.44089209850063E-16 are in the 4.44089209850063E-16 bin. Differences less than -2.4 are in the -2.4 bin.

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		-2.4			-2.2			-2			-1.8			-1.6			-1.4			-1.2			-1			-0.8			-0.6			-0.4			-0.2			4.44089209850063E-16
Angle difference calc. - exp. (degrees)