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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)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
GaP Gallium monophosphide rPGa 2.450 2.144 -0.306
GaP Gallium monophosphide rPGa 2.450 2.144 -0.306
GaP Gallium monophosphide rPGa 2.450 2.144 -0.306
GaP Gallium monophosphide rPGa 2.450 2.144 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
AlP Aluminum monophosphide rAlP 2.400 2.146 -0.254
Ar2 Argon dimer rArAr 3.758 3.991 0.233
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
AlP Aluminum monophosphide rAlP 2.400 2.279 -0.121
AlP Aluminum monophosphide rAlP 2.400 2.279 -0.121
AlP Aluminum monophosphide rAlP 2.400 2.279 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
AlP Aluminum monophosphide rAlP 2.260 2.146 -0.114
GaP Gallium monophosphide rPGa 2.250 2.144 -0.106
GaP Gallium monophosphide rPGa 2.250 2.144 -0.106
GaP Gallium monophosphide rPGa 2.250 2.144 -0.106
GaP Gallium monophosphide rPGa 2.250 2.144 -0.106
VO Vanadium monoxide rVO 1.589 1.690 0.101
C2 Carbon diatomic rCC 1.243 1.342 0.099
GaP Gallium monophosphide rPGa 2.240 2.144 -0.096
GaP Gallium monophosphide rPGa 2.240 2.144 -0.096
GaP Gallium monophosphide rPGa 2.240 2.144 -0.096
GaP Gallium monophosphide rPGa 2.240 2.144 -0.096
Cl2 Chlorine diatomic rClCl 1.988 2.065 0.077
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
AlP Aluminum monophosphide rAlP 2.220 2.146 -0.074
B2 Boron diatomic rBB 1.590 1.663 0.073
GaAs Gallium arsenide rGaAs 2.530 2.601 0.071
NaS Sodium sulfide rNaS 2.489 2.558 0.069
H2S2 Disulfane rSS 2.056 2.123 0.067
NaCl Sodium Chloride rNaCl 2.361 2.427 0.066
LiCl lithium chloride rLiCl 2.021 2.087 0.066
LiS Lithium monosulfide rLiS 2.150 2.216 0.066
SiF silicon monofluoride rSiF 1.604 1.669 0.065
SiP Silicon monophosphide rSiP 2.078 2.142 0.065
ScF Scandium monofluoride rFSc 1.788 1.851 0.063
AlC Aluminum carbide rCAl 1.955 2.017 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.586 0.060
AlP Aluminum monophosphide rAlP 2.220 2.279 0.059
AlP Aluminum monophosphide rAlP 2.220 2.279 0.059
AlP Aluminum monophosphide rAlP 2.220 2.279 0.059
NaF sodium fluoride rNaF 1.926 1.983 0.057
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
HCNO fulminic acid rHC 1.027 1.077 0.050
GaP Gallium monophosphide rPGa 2.240 2.290 0.050
GaP Gallium monophosphide rPGa 2.240 2.290 0.050
GaP Gallium monophosphide rPGa 2.240 2.290 0.050
GaP Gallium monophosphide rPGa 2.240 2.290 0.050
60 molecules.