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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 PBE1PBE/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH3CH2SH ethanethiol rCH 1.095 1.829 0.734
C3H6O 2-Propen-1-ol rOH 0.960 1.493 0.533
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.096 -0.444
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.493 0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.404 0.317
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
C3H3NO Oxazole rCH 1.075 1.386 0.311
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
AlP Aluminum monophosphide rAlP 2.400 2.096 -0.304
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
CH3CH2SH ethanethiol rCC 1.528 1.829 0.301
C4H8O2 Ethyl acetate rCO 1.203 1.500 0.297
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.518 0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Ar2 Argon dimer rArAr 3.758 3.963 0.205
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.233 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.096 -0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.753 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.753 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 2.250 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
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
GaP Gallium monophosphide rPGa 2.110 2.248 0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
C3H3NO Oxazole rCN 1.395 1.292 -0.104
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.432 1.505 0.073
C12H8 biphenylene rCC 1.432 1.505 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.529 0.072
C2 Carbon diatomic rCC 1.243 1.314 0.072
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.668 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
AlCl Aluminum monochloride rAlCl 2.130 2.193 0.063
HClO4 perchloric acid rOCl 1.404 1.466 0.062
SiF3 Silicon trifluoride radical rFSi 1.565 1.625 0.060
F2SO Thionyl Fluoride rFS 1.585 1.645 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
SiF silicon monofluoride rSiF 1.604 1.662 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
ClF3 Chlorine trifluoride rFCl 1.697 1.753 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.595 0.056
BN boron nitride rBN 1.325 1.269 -0.056
HClO4 perchloric acid rOCl 1.641 1.697 0.056
SiF+ silicon monofluoride cation rFSi 1.527 1.582 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.820 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
Be2 Beryllium diatomic rBeBe 2.460 2.512 0.052
89 molecules.