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

PBE1PBE/6-31G* for rCO

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

Differences greater than 2.200 are in the 2.200 bin. Differences less than -0.200 are in the -0.200 bin.

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		-0.200			0.000			0.200			0.400			0.600			0.800			1.000			1.200			1.400			1.600			1.800			2.000			2.200
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.