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=FULL/cc-pVDZ for aHCF

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

Differences greater than 2.22044604925031E-16 are in the 2.22044604925031E-16 bin. Differences less than -1.2 are in the -1.2 bin.

	10
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	0
		-1.2			-1.1			-1			-0.9			-0.8			-0.7			-0.6			-0.5			-0.4			-0.3			-0.2			-9.99999999999999E-02			2.22044604925031E-16
Angle difference calc. - exp. (degrees)