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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 MP2=FULL/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
KOH Potassium hydroxide rOK 2.212 2.322 0.110
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.483
H2SO4 Sulfuric acid rOH 0.970 2.801 1.831
KH Potassium hydride rKH 2.243 2.363 0.120
CaBr Calcium monobromide rCaBr 2.594 2.798 0.204
LiK Lithium Potassium rLiK 3.270 3.461 0.191
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Ar2 Argon dimer rArAr 3.758 4.172 0.414
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.267 0.227
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CaH Calcium monohydride rCaH 2.003 2.155 0.153
FSN Thiazyl fluoride rFS 1.643 1.753 0.110
CaS Calcium sulfide rSCa 2.318 2.588 0.270
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
K2 Potassium dimer rKK 3.905 4.146 0.241
Mg2 Magnesium diatomic rMgMg 3.891 6.038 2.148
CaC Calcium monocarbide rCCa 2.302 2.488 0.187
22 molecules.