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

PBEPBE/Def2TZVPP for rCN

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

Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

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		-0.050			0.000			0.050			0.100			0.150			0.200			0.250			0.300			0.350			0.400			0.450			0.500			0.550
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.