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IV.D.7. (XVIII.A.2.)

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 MP2=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.507 0.415
Al2 Aluminum diatomic rAlAl 2.701 2.958 0.257
B2 Boron diatomic rBB 1.590 1.375 -0.215
Si2 Silicon diatomic rSiSi 2.246 2.062 -0.184
AlN Aluminum nitride rNAl 1.786 1.634 -0.152
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
GaCl3 Gallium trichloride rClGa 2.180 2.097 -0.084
NS Mononitrogen monosulfide rNS 1.497 1.416 -0.081
B2 Boron diatomic rBB 1.590 1.512 -0.078
B2 Boron diatomic rBB 1.590 1.512 -0.078
ONNO NO dimer rNN 2.236 2.168 -0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
C3H5 Allyl radical rCC 1.428 1.368 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
18 molecules.