return to home page 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 Bonds

18 10 26 16 45

MP2/Def2TZVPP for rSD

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.000 are in the 0.000 bin. Differences less than -0.006 are in the -0.006 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.006 -0.005 -0.005 -0.004 -0.004 -0.003 -0.003 -0.002 -0.002 -0.001 -0.001 -0.000 0.000
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference DS Mercapto-d-0.005
Most positive difference DS Mercapto-d-0.005

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
DS Mercapto-d 1.341 -0.005