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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 B3LYP/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
HNCS Isothiocyanic acid rCN 1.207 1.585 0.379
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.718 0.512
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOCl 1.704 1.846 0.142
ClOOCl Dichlorine dioxide rOO 1.426 1.301 -0.125
Ar2 Argon dimer rArAr 3.758 4.190 0.432
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.321 0.281
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.112 -0.128
HBO Boron hydride oxide rBO 1.200 2.382 1.182
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
Al2 Aluminum diatomic rAlAl 2.701 2.522 -0.179
ClS2 Sulfur chloride rSS 1.906 3.558 1.652
17 molecules.