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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 B3LYP/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C5H6 1,3-Cyclopentadiene rCC 1.340 3.319 1.979
C5H6 1,3-Cyclopentadiene rCC 1.460 1.080 -0.380
C5H6 1,3-Cyclopentadiene rCC 1.540 1.343 -0.197
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.172 1.826
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.544 1.038
C3H4 cyclopropene rCH 1.088 2.483 1.395
C3H4 cyclopropene rCH 1.072 2.309 1.237
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
CH3SO2NH2 methanesulfonamide rCN 1.207 1.684 0.477
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
Ne2 Neon dimer rNeNe 3.100 2.802 -0.298
Ar2 Argon dimer rArAr 3.758 4.342 0.584
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Al2 Aluminum diatomic rAlAl 2.701 2.507 -0.194
ONNO NO dimer rNN 2.236 1.868 -0.368
20 molecules.