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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.421 0.322
CH3SO2NH2 methanesulfonamide rCN 1.207 1.688 0.481
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
Ar2 Argon diatomic rArAr 3.758 4.059 0.301
Ar2+ Argon diatomic cation rArAr 2.320 2.514 0.194
S4 Sulfur tetramer rSS 2.155 2.283 0.128
CaS Calcium sulfide rSCa 2.318 2.535 0.217
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
10 molecules.