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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 B3PW91/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 1.025 -0.364
HNCS Isothiocyanic acid rCN 1.207 1.581 0.374
HNCS Isothiocyanic acid rCS 1.567 1.210 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.706 0.499
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
ClOOCl Dichlorine dioxide rOO 1.426 1.293 -0.133
ClOOCl Dichlorine dioxide rOCl 1.704 1.829 0.124
Ar2 Argon dimer rArAr 3.758 6.120 2.362
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
BeCl beryllium monochloride rBeCl 1.797 1.654 -0.143
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.106 -0.134
AlP Aluminum monophosphide rAlP 2.220 2.097 -0.123
Mg2 Magnesium diatomic rMgMg 3.891 3.604 -0.286
Al2 Aluminum diatomic rAlAl 2.701 2.500 -0.201
16 molecules.