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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)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
AlP Aluminum monophosphide rAlP 2.400 2.117 -0.283
AlP Aluminum monophosphide rAlP 2.400 2.117 -0.283
AlP Aluminum monophosphide rAlP 2.400 2.117 -0.283
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.400 2.243 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.117 -0.143
AlP Aluminum monophosphide rAlP 2.260 2.117 -0.143
AlP Aluminum monophosphide rAlP 2.260 2.117 -0.143
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.117 -0.103
AlP Aluminum monophosphide rAlP 2.220 2.117 -0.103
AlP Aluminum monophosphide rAlP 2.220 2.117 -0.103
C2 Carbon diatomic rCC 1.243 1.321 0.078
VO Vanadium monoxide rVO 1.589 1.667 0.078
C2 Carbon diatomic rCC 1.243 1.320 0.078
ScF Scandium monofluoride rFSc 1.788 1.862 0.074
NaF sodium fluoride rNaF 1.926 1.994 0.068
Ar2 Argon dimer rArAr 3.758 3.817 0.059
NaCl Sodium Chloride rNaCl 2.361 2.412 0.052
39 molecules.