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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
GaP Gallium monophosphide rPGa 2.450 2.085 -0.365
Ar2 Argon dimer rArAr 3.758 4.120 0.362
ONNO NO dimer rNN 2.236 1.909 -0.327
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
GaP Gallium monophosphide rPGa 2.450 2.229 -0.221
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
GaP Gallium monophosphide rPGa 2.250 2.085 -0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.760 0.163
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
GaP Gallium monophosphide rPGa 2.110 2.229 0.119
C12H8 biphenylene rCC 1.524 1.423 -0.101
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
C12H8 biphenylene rCC 1.432 1.507 0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.674 0.071
C3H7SH 1-Propanethiol rCS 1.820 1.752 -0.068
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.760 0.063
SOCl2 thionyl chloride rSCl 2.076 2.136 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
ClS2 Sulfur chloride rSCl 2.071 2.130 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.344 -0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
MgOH magnesium hydroxide rMgO 1.767 1.819 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
51 molecules.