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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 MP3=FULL/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.104 -0.426
C4H10O Methyl propyl ether rCH 1.099 1.406 0.307
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
Ar2 Argon diatomic rArAr 3.758 4.150 0.392
Ar2+ Argon diatomic cation rArAr 2.320 2.504 0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.306 0.266
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.103 -0.137
Be2 Beryllium diatomic rBeBe 2.460 2.733 0.273
AlP Aluminum monophosphide rAlP 2.400 2.244 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
Mg2 Magnesium diatomic rMgMg 3.891 4.435 0.545
12 molecules.