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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)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
GaP Gallium monophosphide rPGa 2.450 2.110 -0.340
Ar2 Argon dimer rArAr 3.758 4.072 0.314
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
AlP Aluminum monophosphide rAlP 2.400 2.115 -0.285
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.400 2.239 -0.161
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
AlP Aluminum monophosphide rAlP 2.260 2.115 -0.145
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.250 2.110 -0.140
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.240 2.110 -0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
GaP Gallium monophosphide rPGa 2.110 2.240 0.130
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
C2 Carbon diatomic rCC 1.243 1.321 0.078
VO Vanadium monoxide rVO 1.589 1.664 0.075
ScF Scandium monofluoride rFSc 1.788 1.852 0.064
NaF sodium fluoride rNaF 1.926 1.978 0.052
37 molecules.