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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/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
HNCS Isothiocyanic acid rCN 1.207 1.576 0.369
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.360
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ne2 Neon dimer rNeNe 3.100 2.997 -0.103
ClOOCl Dichlorine dioxide rOO 1.426 1.315 -0.111
Ar2 Argon dimer rArAr 3.758 4.027 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.297 0.257
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.097 -0.143
B2 Boron diatomic rBB 1.590 1.479 -0.111
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Mg2 Magnesium diatomic rMgMg 3.891 3.674 -0.217
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
ONNO NO dimer rNN 2.236 1.968 -0.268
17 molecules.