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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 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
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 1.675 0.468
LiK Lithium Potassium rLiK 3.270 3.393 0.123
GaP Gallium monophosphide rPGa 2.450 2.232 -0.218
LiO lithium oxide rLiO 1.688 1.587 -0.101
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
FO2 Dioxygen monofluoride rFO 1.649 1.861 0.212
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 3.597 -0.294
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
18 molecules.