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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/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.107 -0.423
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.506
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
ClOOCl Dichlorine dioxide rOCl 1.704 1.845 0.140
Ar2 Argon diatomic rArAr 3.758 4.131 0.373
Ar2+ Argon diatomic cation rArAr 2.320 2.505 0.185
AlP Aluminum monophosphide rAlP 2.400 2.263 -0.137
Na2 Sodium diatomic rNaNa 3.079 3.212 0.133
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.718 0.115
10 molecules.