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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 CCSD=FULL/6-31G*

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 1.020 -0.369
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.360
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.472
KH Potassium hydride rKH 2.243 2.348 0.105
NF3 Nitrogen trifluoride rNF 1.365 1.465 0.100
PF3 Phosphorus trifluoride rFP 1.561 1.675 0.114
CaBr Calcium monobromide rCaBr 2.594 2.709 0.116
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Ar2 Argon dimer rArAr 3.758 4.182 0.424
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
CrH Chromium hydride rHCr 1.655 1.804 0.149
Be2 Beryllium diatomic rBeBe 2.460 4.915 2.455
CaH Calcium monohydride rCaH 2.003 2.152 0.149
CaS Calcium sulfide rSCa 2.318 2.519 0.201
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
K2 Potassium dimer rKK 3.905 4.097 0.192
Mg2 Magnesium diatomic rMgMg 3.891 5.160 1.269
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
22 molecules.