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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
GaP Gallium monophosphide rPGa 2.450 2.077 -0.373
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
AlP Aluminum monophosphide rAlP 2.400 2.066 -0.334
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
GaP Gallium monophosphide rPGa 2.110 2.432 0.322
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.066 -0.194
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.240 2.432 0.192
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.432 0.182
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.250 2.077 -0.173
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
GaP Gallium monophosphide rPGa 2.240 2.077 -0.163
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
Ar2 Argon dimer rArAr 3.758 3.911 0.153
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
B2 Boron diatomic rBB 1.590 1.517 -0.073
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 1.274 -0.051
44 molecules.