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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(T)=FULL/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
KOH Potassium hydroxide rOK 2.212 2.320 0.109
HNCS Isothiocyanic acid rCN 1.207 1.582 0.375
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
KH Potassium hydride rKH 2.243 2.374 0.132
LiK Lithium Potassium rLiK 3.270 3.447 0.177
GaP Gallium monophosphide rPGa 2.450 2.259 -0.191
Ar2 Argon dimer rArAr 3.758 4.228 0.470
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
CaH Calcium monohydride rCaH 2.003 2.170 0.167
CaS Calcium sulfide rSCa 2.318 2.618 0.301
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
K2 Potassium dimer rKK 3.905 4.170 0.265
Mg2 Magnesium diatomic rMgMg 3.891 5.728 1.838
17 molecules.