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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
CH3SO2NH2 methanesulfonamide rCN 1.207 1.697 0.490
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
GaP Gallium monophosphide rPGa 2.110 2.449 0.339
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.254 -0.172
ClOOCl Dichlorine dioxide rOCl 1.704 1.863 0.159
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.506
Al2 Aluminum diatomic rAlAl 2.701 2.475 -0.226
ONNO NO dimer rNN 2.236 1.828 -0.408
17 molecules.