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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.429 0.330
BeO beryllium oxide rBeO 1.331 1.447 0.116
FNO2 Nitryl fluoride rNF 1.467 1.578 0.111
ScO Scandium monoxide rOSc 1.668 1.783 0.115
GaP Gallium monophosphide rPGa 2.450 2.275 -0.175
Ar2 Argon diatomic rArAr 3.758 3.988 0.230
Ar2+ Argon diatomic cation rArAr 2.320 2.478 0.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.319 0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
Be2 Beryllium diatomic rBeBe 2.460 2.643 0.183
FSN Thiazyl fluoride rFS 1.643 1.797 0.154
S4 Sulfur tetramer rSS 2.155 2.716 0.561
GeO Germanium monoxide rOGe 1.625 1.734 0.109
AlP Aluminum monophosphide rAlP 2.400 2.262 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
Na2 Sodium diatomic rNaNa 3.079 3.197 0.118
Mg2 Magnesium diatomic rMgMg 3.891 4.273 0.382
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.747 0.144
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.827 0.114
20 molecules.