return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.094 -0.356
GaP Gallium monophosphide rPGa 2.450 2.094 -0.356
GaP Gallium monophosphide rPGa 2.450 2.094 -0.356
GaP Gallium monophosphide rPGa 2.450 2.094 -0.356
GaP Gallium monophosphide rPGa 2.110 2.445 0.335
GaP Gallium monophosphide rPGa 2.110 2.445 0.335
GaP Gallium monophosphide rPGa 2.110 2.445 0.335
GaP Gallium monophosphide rPGa 2.110 2.445 0.335
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
AlP Aluminum monophosphide rAlP 2.400 2.102 -0.298
GaP Gallium monophosphide rPGa 2.240 2.445 0.205
GaP Gallium monophosphide rPGa 2.240 2.445 0.205
GaP Gallium monophosphide rPGa 2.240 2.445 0.205
GaP Gallium monophosphide rPGa 2.240 2.445 0.205
GaP Gallium monophosphide rPGa 2.250 2.445 0.195
GaP Gallium monophosphide rPGa 2.250 2.445 0.195
GaP Gallium monophosphide rPGa 2.250 2.445 0.195
GaP Gallium monophosphide rPGa 2.250 2.445 0.195
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.102 -0.158
GaP Gallium monophosphide rPGa 2.250 2.094 -0.156
GaP Gallium monophosphide rPGa 2.250 2.094 -0.156
GaP Gallium monophosphide rPGa 2.250 2.094 -0.156
GaP Gallium monophosphide rPGa 2.250 2.094 -0.156
GaP Gallium monophosphide rPGa 2.240 2.094 -0.146
GaP Gallium monophosphide rPGa 2.240 2.094 -0.146
GaP Gallium monophosphide rPGa 2.240 2.094 -0.146
GaP Gallium monophosphide rPGa 2.240 2.094 -0.146
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
AlP Aluminum monophosphide rAlP 2.220 2.102 -0.118
ScF Scandium monofluoride rFSc 1.788 1.863 0.075
C2 Carbon diatomic rCC 1.243 1.316 0.073
NaF sodium fluoride rNaF 1.926 1.990 0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
40 molecules.