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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(T)/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
KOH Potassium hydroxide rOK 2.212 2.376 0.164
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.210 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.701 0.494
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
KH Potassium hydride rKH 2.243 2.388 0.146
LiK Lithium Potassium rLiK 3.270 3.461 0.191
NaK Sodium Potassium rNaK 3.589 3.708 0.119
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
Ar2 Argon dimer rArAr 3.758 4.290 0.532
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.090 -0.150
CaH Calcium monohydride rCaH 2.003 2.175 0.173
CaS Calcium sulfide rSCa 2.318 2.631 0.313
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
K2 Potassium dimer rKK 3.905 4.191 0.286
Mg2 Magnesium diatomic rMgMg 3.891 5.783 1.893
19 molecules.