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 H-O

QCISD(T)/6-31G*

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

Values greater than 3.20 are in the 3.20 bin. Values less than 0.80 are in the 0.80 bin.

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		0.80			1.00			1.20			1.40			1.60			1.80			2.00			2.20			2.40			2.60			2.80			3.00			3.20
bond lengths (Å)