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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(T)=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
AlP Aluminum monophosphide rAlP 2.400 2.063 -0.337
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
AlP Aluminum monophosphide rAlP 2.400 2.185 -0.215
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
AlP Aluminum monophosphide rAlP 2.260 2.063 -0.197
NaF sodium fluoride rNaF 1.926 1.737 -0.189
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
NaCl Sodium Chloride rNaCl 2.361 2.278 -0.082
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.185 -0.075
NaS Sodium sulfide rNaS 2.489 2.415 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
BN boron nitride rBN 1.325 1.275 -0.050
46 molecules.