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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.775 -0.814
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.394 0.319
Ar2 Argon dimer rArAr 3.758 3.997 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
C3H3NO Oxazole rCN 1.395 1.291 -0.105
C2 Carbon diatomic rCC 1.243 1.315 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
11 molecules.