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 Calculated Bonds for O-C

B3PW91/6-311G**

Histogram of Bond lengths (in Å) vs number of species

Values greater than 2.30 are in the 2.30 bin. Values less than 1.10 are in the 1.10 bin.

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		1.10			1.20			1.30			1.40			1.50			1.60			1.70			1.80			1.90			2.00			2.10			2.20			2.30
bond lengths (Å)