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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 PBE1PBE/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 1.198 -0.368
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
He2+ helium dimer cation rHeHe 1.081 1.182 0.101
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
ClOOCl Dichlorine dioxide rOO 1.426 1.305 -0.121
Ar2 Argon dimer rArAr 3.758 4.022 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
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 4.012 0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.582 -0.308
14 molecules.