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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 CCSD(T)=FULL/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.437 0.362
C4H10O Methyl propyl ether rCC 1.530 1.107 -0.423
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CaO Calcium monoxide rOCa 1.822 2.032 0.210
CH3SO2NH2 methanesulfonamide rCN 1.207 1.712 0.505
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
Ne2 Neon diatomic rNeNe 3.100 2.746 -0.354
ClOOCl Dichlorine dioxide rOCl 1.704 1.834 0.130
Ar2 Argon diatomic rArAr 3.758 4.132 0.374
Ar2+ Argon diatomic cation rArAr 2.320 2.505 0.185
KrF2 Krypton difluoride rFKr 1.875 2.005 0.130
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.107 -0.133
HSSSH trisulfane rHS 1.344 2.107 0.764
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
AlP Aluminum monophosphide rAlP 2.400 2.261 -0.139
Na2 Sodium diatomic rNaNa 3.079 3.212 0.133
Mg2 Magnesium diatomic rMgMg 3.891 4.885 0.995
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.713 0.110
19 molecules.