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

MP3=FULL/6-31+G** for rPS

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


Differences greater than 0.050 are in the 0.050 bin. Differences less than -0.070 are in the -0.070 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.070 -0.060 -0.050 -0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040 0.050
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference PS phosphorus sulfide-0.070
Most positive difference PS phosphorus sulfide-0.070

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
PS phosphorus sulfide 1.900 -0.070