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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 LSDA/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 1.108 -0.422
C4H10O Methyl propyl ether rCH 1.099 1.395 0.296
CH3SO2NH2 methanesulfonamide rCN 1.207 1.697 0.490
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.254 -0.172
ClOOCl Dichlorine dioxide rOCl 1.704 1.863 0.159
Ar2 Argon diatomic rArAr 3.758 3.391 -0.367
Ar2+ Argon diatomic cation rArAr 2.320 2.495 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
HSSSH trisulfane rHS 1.344 2.077 0.734
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
19 molecules.