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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 QCISD(TQ)/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
Ar2 Argon dimer rArAr 3.758 4.063 0.305
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
AlP Aluminum monophosphide rAlP 2.400 2.238 -0.162
AlP Aluminum monophosphide rAlP 2.400 2.238 -0.162
AlP Aluminum monophosphide rAlP 2.400 2.238 -0.162
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
VO Vanadium monoxide rVO 1.589 1.693 0.104
C2 Carbon diatomic rCC 1.243 1.327 0.084
FO Oxygen monofluoride rFO 1.354 1.413 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.057
37 molecules.