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 Ca-F

PBEPBE/3-21G*

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

Values greater than 2.05 are in the 2.05 bin. Values less than 2.05 are in the 2.05 bin.

	5
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	2
	1
	0
		2.05			2.05			2.05			2.05			2.05			2.05			2.05			2.05			2.05
bond lengths (Å)