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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)/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.440 0.365
C4H10O Methyl propyl ether rCC 1.530 1.107 -0.423
C4H10O Methyl propyl ether rCH 1.099 1.428 0.329
CH3SO2NH2 methanesulfonamide rCN 1.207 1.723 0.516
GaP Gallium monophosphide rPGa 2.450 2.289 -0.161
Ar2 Argon diatomic rArAr 3.758 3.988 0.230
Ar2+ Argon diatomic cation rArAr 2.320 2.480 0.160
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.320 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
HSSSH trisulfane rHS 1.344 2.116 0.772
Be2 Beryllium diatomic rBeBe 2.460 2.611 0.151
FSN Thiazyl fluoride rFS 1.643 1.754 0.111
S4 Sulfur tetramer rSS 2.155 2.331 0.176
AlP Aluminum monophosphide rAlP 2.400 2.278 -0.122
Na2 Sodium diatomic rNaNa 3.079 3.203 0.125
Mg2 Magnesium diatomic rMgMg 3.891 4.532 0.642
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
17 molecules.