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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 ROHF/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaBr Calcium monobromide rCaBr 2.594 2.715 0.121
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
Ar2+ Argon diatomic cation rArAr 2.320 2.507 0.187
CrH Chromium hydride rHCr 1.655 1.820 0.165
CaH Calcium monohydride rCaH 2.003 2.124 0.121
CaCl calcium monochloride rClCa 2.437 2.583 0.146
AlP Aluminum monophosphide rAlP 2.400 2.269 -0.131
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.157
CaC Calcium monocarbide rCCa 2.302 5.276 2.974
9 molecules.