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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 B3PW91/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CaO Calcium monoxide rOCa 1.822 1.947 0.125
HNCS Isothiocyanic acid rCS 1.567 1.202 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.668 0.461
LiK Lithium Potassium rLiK 3.270 3.390 0.120
GaP Gallium monophosphide rPGa 2.450 2.218 -0.232
Ne2 Neon dimer rNeNe 3.100 2.563 -0.537
Cu2 Copper dimer rCuCu 2.220 2.014 -0.205
Ar2 Argon dimer rArAr 3.758 4.916 1.158
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
K2 Potassium dimer rKK 3.905 4.023 0.118
Mg2 Magnesium diatomic rMgMg 3.891 3.583 -0.307
Al2 Aluminum diatomic rAlAl 2.701 2.481 -0.220
CaC Calcium monocarbide rCCa 2.302 2.411 0.109
18 molecules.