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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 TPSSh/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.202 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.708 0.501
CaBr Calcium monobromide rCaBr 2.594 2.788 0.194
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ne2+ Neon dimer cation rNeNe 1.765 1.893 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.843 0.139
ClOOCl Dichlorine dioxide rOO 1.426 1.305 -0.121
Ar2 Argon dimer rArAr 3.758 4.057 0.299
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
Be2 Beryllium diatomic rBeBe 2.460 2.342 -0.118
CaS Calcium sulfide rSCa 2.318 2.565 0.247
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Mg2 Magnesium diatomic rMgMg 3.891 3.763 -0.128
CaC Calcium monocarbide rCCa 2.302 2.553 0.251
18 molecules.