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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
Ar2 Argon dimer rArAr 3.758 3.972 0.214
GaP Gallium monophosphide rPGa 2.110 2.285 0.175
GaP Gallium monophosphide rPGa 2.110 2.285 0.175
GaP Gallium monophosphide rPGa 2.110 2.285 0.175
GaP Gallium monophosphide rPGa 2.110 2.285 0.175
GaP Gallium monophosphide rPGa 2.450 2.285 -0.165
GaP Gallium monophosphide rPGa 2.450 2.285 -0.165
GaP Gallium monophosphide rPGa 2.450 2.285 -0.165
GaP Gallium monophosphide rPGa 2.450 2.285 -0.165
AlP Aluminum monophosphide rAlP 2.400 2.275 -0.125
AlP Aluminum monophosphide rAlP 2.400 2.275 -0.125
AlP Aluminum monophosphide rAlP 2.400 2.275 -0.125
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
C2 Carbon diatomic rCC 1.243 1.341 0.098
VO Vanadium monoxide rVO 1.589 1.668 0.078
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
Cl2 Chlorine diatomic rClCl 1.988 2.065 0.077
B2 Boron diatomic rBB 1.590 1.661 0.071
H2S2 Disulfane rSS 2.056 2.123 0.066
GaAs Gallium arsenide rGaAs 2.530 2.594 0.064
SiF silicon monofluoride rSiF 1.604 1.668 0.064
SiP Silicon monophosphide rSiP 2.078 2.139 0.061
SiF+ silicon monofluoride cation rFSi 1.527 1.586 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
AlC Aluminum carbide rCAl 1.955 2.012 0.057
AlP Aluminum monophosphide rAlP 2.220 2.275 0.055
AlP Aluminum monophosphide rAlP 2.220 2.275 0.055
AlP Aluminum monophosphide rAlP 2.220 2.275 0.055
NaS Sodium sulfide rNaS 2.489 2.543 0.054
NaCl Sodium Chloride rNaCl 2.361 2.411 0.050
49 molecules.