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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 mPW1PW91/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
CaO Calcium monoxide rOCa 1.822 2.016 0.194
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.681 0.475
He2+ helium dimer cation rHeHe 1.081 1.208 0.128
LiK Lithium Potassium rLiK 3.270 3.402 0.132
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Ne2 Neon dimer rNeNe 3.100 2.578 -0.522
Ar2 Argon dimer rArAr 3.758 4.078 0.320
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CaH Calcium monohydride rCaH 2.003 2.115 0.112
FO2 Dioxygen monofluoride rFO 1.649 1.543 -0.106
CaCl calcium monochloride rClCa 2.437 2.555 0.118
CaS Calcium sulfide rSCa 2.318 2.468 0.150
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
K2 Potassium dimer rKK 3.905 4.026 0.121
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
CaC Calcium monocarbide rCCa 2.302 2.406 0.104
22 molecules.