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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-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.450 2.092 -0.358
GaP Gallium monophosphide rPGa 2.110 2.442 0.332
GaP Gallium monophosphide rPGa 2.110 2.442 0.332
GaP Gallium monophosphide rPGa 2.110 2.442 0.332
GaP Gallium monophosphide rPGa 2.110 2.442 0.332
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
GaP Gallium monophosphide rPGa 2.240 2.442 0.202
GaP Gallium monophosphide rPGa 2.240 2.442 0.202
GaP Gallium monophosphide rPGa 2.240 2.442 0.202
GaP Gallium monophosphide rPGa 2.240 2.442 0.202
GaP Gallium monophosphide rPGa 2.250 2.442 0.192
GaP Gallium monophosphide rPGa 2.250 2.442 0.192
GaP Gallium monophosphide rPGa 2.250 2.442 0.192
GaP Gallium monophosphide rPGa 2.250 2.442 0.192
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
GaP Gallium monophosphide rPGa 2.250 2.092 -0.158
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
GaP Gallium monophosphide rPGa 2.240 2.092 -0.148
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
VO Vanadium monoxide rVO 1.589 1.660 0.071
NaF sodium fluoride rNaF 1.926 1.994 0.068
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
40 molecules.