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

B3PW91/daug-cc-pVDZ for aHBN

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

Differences greater than 6.93889390390723E-18 are in the 6.93889390390723E-18 bin. Differences less than -0.06 are in the -0.06 bin.

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		-0.06			-0.055			-0.05			-0.045			-0.04			-0.035			-0.03			-0.025			-0.02			-0.015			-9.99999999999999E-03			-4.99999999999999E-03			6.93889390390723E-18
Angle difference calc. - exp. (degrees)