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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 QCISD/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 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.666 0.459
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
Ar2 Argon dimer rArAr 3.758 3.880 0.122
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
Be2 Beryllium diatomic rBeBe 2.460 4.523 2.063
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Mg2 Magnesium diatomic rMgMg 3.891 4.524 0.633
14 molecules.