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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 MP4/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CaO Calcium monoxide rOCa 1.822 2.222 0.399
N2O3 Dinitrogen trioxide rNN 1.864 1.968 0.104
GaP Gallium monophosphide rPGa 2.450 2.220 -0.230
Ne2 Neon diatomic rNeNe 3.100 2.976 -0.124
Ar2 Argon diatomic rArAr 3.758 4.062 0.304
Ar2+ Argon diatomic cation rArAr 2.320 2.424 0.104
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
HSSSH trisulfane rHS 1.344 2.078 0.734
Be2 Beryllium diatomic rBeBe 2.460 2.568 0.108
FOO Dioxygen monofluoride radical rFO 1.649 2.683 1.034
S4 Sulfur tetramer rSS 2.155 2.628 0.473
AlP Aluminum monophosphide rAlP 2.400 2.222 -0.178
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
16 molecules.