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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 B1B95/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.364
HNCS Isothiocyanic acid rCN 1.207 1.570 0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
LiK Lithium Potassium rLiK 3.270 3.371 0.101
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
Ne2 Neon dimer rNeNe 3.100 4.055 0.955
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CaCl calcium monochloride rClCa 2.437 2.563 0.126
CaS Calcium sulfide rSCa 2.318 2.469 0.152
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
ONNO NO dimer rNN 2.236 1.931 -0.305
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
18 molecules.