return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

18 10 26 16 45

HSEh1PBE/LANL2DZ for rNH

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


Differences greater than 0.004 are in the 0.004 bin. Differences less than -0.008 are in the -0.008 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.008 -0.007 -0.006 -0.005 -0.004 -0.003 -0.002 -0.001 0.000 0.001 0.002 0.003 0.004
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference NH3 Ammonia-0.007
Most positive difference NH3 Ammonia-0.007

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
NH3 Ammonia 1.012 -0.007