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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(T)=FULL/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.596 0.389
HNCS Isothiocyanic acid rCS 1.567 1.226 -0.341
CH3SO2NH2 methanesulfonamide rCN 1.207 1.717 0.510
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
Ne2 Neon dimer rNeNe 3.100 3.203 0.103
Ar2 Argon dimer rArAr 3.758 3.970 0.212
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.116 -0.124
Be2 Beryllium diatomic rBeBe 2.460 2.610 0.150
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
Na2 Sodium diatomic rNaNa 3.079 3.193 0.114
Mg2 Magnesium diatomic rMgMg 3.891 4.470 0.580
14 molecules.