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

B3LYP/6-31G(2df,p) for rCO

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

Differences greater than 0.070 are in the 0.070 bin. Differences less than -0.050 are in the -0.050 bin.

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		-0.050			-0.040			-0.030			-0.020			-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.