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

QCISD/cc-pVTZ-PP for aFCI

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

Differences greater than 0.25 are in the 0.25 bin. Differences less than -0.35 are in the -0.35 bin.

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		-0.35			-0.3			-0.25			-0.2			-0.15			-0.1			-4.99999999999999E-02			5.55111512312578E-17			0.05			0.1			0.15			0.2			0.25
Angle difference calc. - exp. (degrees)