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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 CCSD/aug-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 1.014 -0.375
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.367
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ar2 Argon dimer rArAr 3.758 3.881 0.123
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
Mg2 Magnesium diatomic rMgMg 3.891 4.536 0.646
13 molecules.