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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 ROMP2/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.054 -0.406
CaCl calcium monochloride rClCa 2.437 2.701 0.264
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
NCl nitrogen monochloride rNCl 1.611 1.844 0.233
AlP Aluminum monophosphide rAlP 2.400 2.174 -0.226
AlP Aluminum monophosphide rAlP 2.400 2.174 -0.226
AlP Aluminum monophosphide rAlP 2.400 2.174 -0.226
Se2 Selenium diatomic rSeSe 2.166 2.390 0.224
O2 Oxygen diatomic rOO 1.208 1.421 0.214
CaH Calcium monohydride rHCa 2.003 2.186 0.183
CO Carbon monoxide rCO 1.128 1.259 0.131
O2- oxygen diatomic anion rOO 1.350 1.476 0.126
C2 Carbon diatomic rCC 1.243 1.349 0.107
C2 Carbon diatomic rCC 1.243 1.349 0.107
BrO Bromine monoxide rOBr 1.718 1.824 0.106
HO2 Hydroperoxy radical rOO 1.331 1.436 0.106
TiH Titanium monohydride rHTi 1.785 1.880 0.095
FO Oxygen monofluoride rFO 1.354 1.447 0.092
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
GaP Gallium monophosphide rPGa 2.110 2.200 0.090
NO2 Nitrogen dioxide rNO 1.193 1.282 0.089
AlP Aluminum monophosphide rAlP 2.260 2.174 -0.086
AlP Aluminum monophosphide rAlP 2.260 2.174 -0.086
AlP Aluminum monophosphide rAlP 2.260 2.174 -0.086
He2+ helium dimer cation rHeHe 1.081 1.166 0.085
OH- hydroxide anion rOH 0.964 1.049 0.085
SO Sulfur monoxide rSO 1.481 1.565 0.084
SO Sulfur monoxide rSO 1.481 1.565 0.084
Ne2+ Neon dimer cation rNeNe 1.765 1.682 -0.083
NO Nitric oxide rNO 1.154 1.228 0.074
NO Nitric oxide rNO 1.154 1.228 0.074
CuH Copper monohydride rHCu 1.463 1.390 -0.073
CuH Copper monohydride rHCu 1.463 1.390 -0.073
HCS+ Thioformyl cation rCS 1.478 1.549 0.071
LiS Lithium monosulfide rLiS 2.150 2.215 0.065
SO Sulfur monoxide rOS 1.500 1.565 0.065
SO Sulfur monoxide rOS 1.500 1.565 0.065
CF2 Difluoromethylene rCF 1.297 1.361 0.063
CN Cyano radical rCN 1.172 1.234 0.062
FCO Carbonyl fluoride rCF 1.326 1.387 0.061
FCO Carbonyl fluoride rCF 1.326 1.387 0.061
TiCl Titanium Monochloride rClTi 2.265 2.324 0.059
N3 azide radical rNN 1.181 1.240 0.058
CH3CH2O Ethoxy radical rCC 1.521 1.464 -0.057
PO Phosphorus monoxide rPO 1.476 1.531 0.055
CO+ carbon monoxide cation rCO 1.115 1.166 0.051
CO+ carbon monoxide cation rCO 1.115 1.166 0.051
52 molecules.