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-H

B3PW91/6-31G**

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

Values greater than 2.13 are in the 2.13 bin. Values less than 2.01 are in the 2.01 bin.

	5
	4
	3
	2
	1
	0
		2.01			2.02			2.03			2.04			2.05			2.06			2.07			2.08			2.09			2.10			2.11			2.12			2.13
bond lengths (Å)