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 Bonds

B3PW91/6-31G for rCC

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 1.800 are in the 1.800 bin. Differences less than -0.600 are in the -0.600 bin.

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		-0.600			-0.400			-0.200			0.000			0.200			0.400			0.600			0.800			1.000			1.200			1.400			1.600			1.800
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.