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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 LSDA/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
NaK Sodium Potassium rNaK 3.589 3.431 -0.158
GaP Gallium monophosphide rPGa 2.110 2.437 0.327
GaP Gallium monophosphide rPGa 2.450 2.208 -0.242
ClOOCl Dichlorine dioxide rOCl 1.704 1.886 0.181
ClOOCl Dichlorine dioxide rOO 1.426 1.246 -0.180
Ar2 Argon dimer rArAr 3.758 3.407 -0.351
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.259 0.219
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
Be2 Beryllium diatomic rBeBe 2.460 2.300 -0.160
CaH Calcium monohydride rCaH 2.003 2.168 0.166
CaS Calcium sulfide rSCa 2.318 2.537 0.220
AlP Aluminum monophosphide rAlP 2.220 2.070 -0.150
Mg2 Magnesium diatomic rMgMg 3.891 3.411 -0.480
14 molecules.