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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(T)=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.417 0.318
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
KH Potassium hydride rKH 2.243 2.347 0.105
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
Ar2 Argon diatomic rArAr 3.758 4.161 0.403
Ar2+ Argon diatomic cation rArAr 2.320 2.526 0.206
CrH Chromium hydride rHCr 1.655 1.806 0.151
S4 Sulfur tetramer rSS 2.155 2.273 0.118
CaS Calcium sulfide rSCa 2.318 2.532 0.214
AlP Aluminum monophosphide rAlP 2.400 2.231 -0.169
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
12 molecules.