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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 4.131 0.373
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
GaP Gallium monophosphide rPGa 2.450 2.136 -0.314
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
AlP Aluminum monophosphide rAlP 2.400 2.138 -0.262
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
GaP Gallium monophosphide rPGa 2.110 2.276 0.166
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
AlP Aluminum monophosphide rAlP 2.260 2.138 -0.122
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.250 2.136 -0.114
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
GaP Gallium monophosphide rPGa 2.240 2.136 -0.104
C2 Carbon diatomic rCC 1.243 1.340 0.097
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
AlP Aluminum monophosphide rAlP 2.220 2.138 -0.082
VO Vanadium monoxide rVO 1.589 1.662 0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.595 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
B2 Boron diatomic rBB 1.590 1.658 0.068
SiF silicon monofluoride rSiF 1.604 1.667 0.062
LiCl lithium chloride rLiCl 2.021 2.081 0.060
SF Monosulfur monofluoride rSF 1.599 1.657 0.058
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
H2S2 Disulfane rSS 2.056 2.110 0.054
GaAs Gallium arsenide rGaAs 2.530 2.583 0.053
HCNO fulminic acid rHC 1.027 1.080 0.053
F2 Fluorine diatomic rFF 1.412 1.463 0.051
43 molecules.