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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 mPW1PW91/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.571 0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
LiK Lithium Potassium rLiK 3.270 3.393 0.123
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
Ne2 Neon dimer rNeNe 3.100 2.764 -0.336
ClOOCl Dichlorine dioxide rOO 1.426 1.309 -0.117
Ar2 Argon dimer rArAr 3.758 4.446 0.688
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
K2 Potassium dimer rKK 3.905 4.025 0.120
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.292
15 molecules.