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

mPW1PW91/6-31+G** for aHBN

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

Differences greater than 2.77555756156289E-17 are in the 2.77555756156289E-17 bin. Differences less than -0.24 are in the -0.24 bin.

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		-0.24			-0.22			-0.2			-0.18			-0.16			-0.14			-0.12			-0.1			-0.08			-0.06			-0.04			-0.02			2.77555756156289E-17
Angle difference calc. - exp. (degrees)