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

B3LYP/aug-cc-pV(T+d)Z for rPS

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


Differences greater than 0.011 are in the 0.011 bin. Differences less than -0.001 are in the -0.001 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.001 0.000 0.001 0.002 0.003 0.004 0.005 0.006 0.007 0.008 0.009 0.010 0.011
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference PS phosphorus sulfide0.010
Most positive difference PS phosphorus sulfide0.010

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
PS phosphorus sulfide 1.900 0.010