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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 B2PLYP=FULL/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.586 0.379
HNCS Isothiocyanic acid rCS 1.567 1.217 -0.350
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.504
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
ClOOCl Dichlorine dioxide rOCl 1.704 1.833 0.129
ClOOCl Dichlorine dioxide rOO 1.426 1.318 -0.108
Ar2 Argon dimer rArAr 3.758 3.936 0.178
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
Be2 Beryllium diatomic rBeBe 2.460 2.563 0.103
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
14 molecules.