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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)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.160 0.402
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
GaP Gallium monophosphide rPGa 2.450 2.111 -0.339
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
AlP Aluminum monophosphide rAlP 2.400 2.103 -0.297
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
AlP Aluminum monophosphide rAlP 2.260 2.103 -0.157
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.250 2.111 -0.139
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.110 2.245 0.135
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
GaP Gallium monophosphide rPGa 2.240 2.111 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
AlP Aluminum monophosphide rAlP 2.220 2.103 -0.117
C2 Carbon diatomic rCC 1.243 1.325 0.083
VO Vanadium monoxide rVO 1.589 1.654 0.065
B2 Boron diatomic rBB 1.590 1.529 -0.061
LiH Lithium Hydride rLiH 1.595 1.653 0.058
TiH Titanium monohydride rHTi 1.785 1.841 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
40 molecules.