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 I-C

PBE1PBE/Def2TZVPP

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

Values greater than 2.20 are in the 2.20 bin. Values less than 1.98 are in the 1.98 bin.

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		1.98			2.00			2.02			2.04			2.06			2.08			2.10			2.12			2.14			2.16			2.18			2.20
bond lengths (Å)