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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 QCISD(TQ)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.194 0.436
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.110 2.255 0.145
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
C2 Carbon diatomic rCC 1.243 1.327 0.084
C2 Carbon diatomic rCC 1.243 1.327 0.084
VO Vanadium monoxide rVO 1.589 1.670 0.081
Be2 Beryllium diatomic rBeBe 2.460 2.534 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
41 molecules.