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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.759 -0.831
CH3CH2SH ethanethiol rCH 1.095 1.819 0.724
C3H6O 2-Propen-1-ol rOH 0.960 1.490 0.530
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.528 0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.091 -0.431
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.008 -0.381
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.489 0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.399 0.312
C3H3NO Oxazole rCH 1.075 1.382 0.307
Mg2 Magnesium diatomic rMgMg 3.891 3.584 -0.306
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
C4H8O2 Ethyl acetate rCO 1.203 1.499 0.296
CH3CH2SH ethanethiol rCC 1.528 1.819 0.291
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.511 0.286
Ar2 Argon dimer rArAr 3.758 3.998 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.726 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.726 0.130
C3H3NO Oxazole rCN 1.395 1.285 -0.110
C12H8 biphenylene rCC 1.524 1.414 -0.110
C5H8O Cyclopentanone rCH 1.095 1.201 0.106
B2 Boron diatomic rBB 1.590 1.518 -0.072
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
C12H8 biphenylene rCC 1.432 1.500 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.263 -0.062
C2 Carbon diatomic rCC 1.243 1.302 0.059
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
B2 Boron diatomic rBB 1.590 1.640 0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
41 molecules.