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 C-C

PBEPBEultrafine/daug-cc-pVTZ

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

Values greater than 3.40 are in the 3.40 bin. Values less than 1.00 are in the 1.00 bin.

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		1.00			1.20			1.40			1.60			1.80			2.00			2.20			2.40			2.60			2.80			3.00			3.20			3.40
bond lengths (Å)