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18 10 26 16 45

B97D3/STO-3G for rPS

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference PS phosphorus sulfide0.036
Most positive difference PS phosphorus sulfide0.036

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
PS phosphorus sulfide 1.900 0.036