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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 mPW1PW91/6-31G(2df,p)

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 1.016 -0.373
CaO Calcium monoxide rOCa 1.822 1.942 0.120
HNCS Isothiocyanic acid rCS 1.567 1.199 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.567 0.360
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
LiK Lithium Potassium rLiK 3.270 3.389 0.119
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
Ne2 Neon dimer rNeNe 3.100 2.528 -0.572
Ar2 Argon dimer rArAr 3.758 4.047 0.289
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium dimer rKK 3.905 4.025 0.120
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
17 molecules.