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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 HSEh1PBE/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.635 0.429
NaF sodium fluoride rNaF 1.926 1.823 -0.103
He2+ helium dimer cation rHeHe 1.081 1.225 0.144
LiK Lithium Potassium rLiK 3.270 3.409 0.139
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
Ar2 Argon dimer rArAr 3.758 3.657 -0.101
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.269 0.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
Be2 Beryllium diatomic rBeBe 2.460 2.572 0.112
CaH Calcium monohydride rCaH 2.003 2.170 0.168
CaS Calcium sulfide rSCa 2.318 2.529 0.211
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
Na2 Sodium diatomic rNaNa 3.079 2.310 -0.769
K2 Potassium dimer rKK 3.905 4.045 0.140
Mg2 Magnesium diatomic rMgMg 3.891 3.338 -0.552
CaC Calcium monocarbide rCCa 2.302 2.443 0.141
ZnCN Zinc monocyanide rCZn 1.950 1.826 -0.123
19 molecules.