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/STO-3G for rCO

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

Differences greater than 0.200 are in the 0.200 bin. Differences less than -0.040 are in the -0.040 bin.

	35
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	0
		-0.040			-0.020			0.000			0.020			0.040			0.060			0.080			0.100			0.120			0.140			0.160			0.180			0.200
bond length difference calc. - exp. (Å)

Bond lengths
Click on entry for experimental details.