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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 B3PW91/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C5H8 Cyclopentene rCH 1.085 2.142 1.057
C5H8 Cyclopentene rCC 1.518 2.351 0.833
C5H8 Cyclopentene rCC 1.350 1.503 0.153
HNCS Isothiocyanic acid rCS 1.567 1.199 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.570 0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
GaP Gallium monophosphide rPGa 2.450 2.239 -0.211
Ar2 Argon dimer rArAr 3.758 5.992 2.234
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
BeCl beryllium monochloride rBeCl 1.797 1.648 -0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.283 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
Mg2 Magnesium diatomic rMgMg 3.891 3.608 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.487 -0.214
17 molecules.