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IV.D.7. (XVIII.A.2.)

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 SVWN/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.447 1.075
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.210 0.082
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.718 0.077
HClO4 perchloric acid rOCl 1.404 1.478 0.074
F2SO Thionyl Fluoride rFS 1.585 1.656 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.071
C12H8 biphenylene rCC 1.432 1.496 0.064
Be2 Beryllium diatomic rBeBe 2.460 2.398 -0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
SO2 Sulfur dioxide rSO 1.432 1.488 0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
B2 Boron diatomic rBB 1.590 1.536 -0.054
HClO4 perchloric acid rOCl 1.414 1.467 0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
BN boron nitride rBN 1.325 1.272 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
AlCl Aluminum monochloride rAlCl 2.130 2.182 0.052
F2SO Thionyl Fluoride rOS 1.413 1.464 0.051
26 molecules.