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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/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.460 0.361
CaO Calcium monoxide rOCa 1.822 2.149 0.327
CH3SO2NH2 methanesulfonamide rCN 1.207 1.641 0.434
KH Potassium hydride rKH 2.243 2.372 0.130
F2+ flourine diatomic cation rFF 1.322 1.423 0.101
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
SiP Silicon monophosphide rSiP 2.078 1.968 -0.110
NCl nitrogen monochloride rNCl 1.611 1.715 0.104
Ar2+ Argon diatomic cation rArAr 2.320 2.522 0.202
Ar2 Argon diatomic rArAr 3.758 3.953 0.195
CrH Chromium hydride rHCr 1.655 1.773 0.118
CaS Calcium sulfide rSCa 2.318 2.593 0.276
CaC Calcium monocarbide rCCa 2.302 2.463 0.161
15 molecules.