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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=FULL/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CaO Calcium monoxide rOCa 1.822 2.118 0.296
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
ClOOCl Dichlorine dioxide rOCl 1.704 1.815 0.110
Ar2 Argon diatomic rArAr 3.758 4.375 0.617
Ar2+ Argon diatomic cation rArAr 2.320 2.494 0.174
KrF2 Krypton difluoride rFKr 1.875 1.980 0.105
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.258 0.218
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
Be2 Beryllium diatomic rBeBe 2.460 2.605 0.145
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
S4 Sulfur tetramer rSS 2.155 2.770 0.615
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
Mg2 Magnesium diatomic rMgMg 3.891 4.165 0.274
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.747 0.144
17 molecules.