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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 B2PLYP=FULLultrafine/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.327 -107.173
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.088 -0.362
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.250 2.088 -0.162
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.240 2.088 -0.152
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
GaP Gallium monophosphide rPGa 2.110 2.251 0.141
C12H8 biphenylene rCC 1.432 1.534 0.102
O2- oxygen diatomic anion rOO 1.350 1.444 0.094
OH- hydroxide anion rOH 0.964 1.057 0.093
C12H8 biphenylene rCC 1.524 1.437 -0.087
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.683 0.080
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.078
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.075
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.466 0.061
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
TiCl Titanium Monochloride rClTi 2.265 2.322 0.058
NO Nitric oxide rNO 1.154 1.211 0.057
FNO2 Nitryl fluoride rNF 1.467 1.520 0.053
CHFClBr fluorochlorobromomethane rCCl 1.745 1.796 0.051
43 molecules.