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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 CCSD/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.481 2.021
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.450 2.083 -0.367
GaP Gallium monophosphide rPGa 2.110 2.436 0.326
GaP Gallium monophosphide rPGa 2.110 2.436 0.326
GaP Gallium monophosphide rPGa 2.110 2.436 0.326
GaP Gallium monophosphide rPGa 2.110 2.436 0.326
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
GaP Gallium monophosphide rPGa 2.240 2.436 0.196
GaP Gallium monophosphide rPGa 2.240 2.436 0.196
GaP Gallium monophosphide rPGa 2.240 2.436 0.196
GaP Gallium monophosphide rPGa 2.240 2.436 0.196
GaP Gallium monophosphide rPGa 2.250 2.436 0.186
GaP Gallium monophosphide rPGa 2.250 2.436 0.186
GaP Gallium monophosphide rPGa 2.250 2.436 0.186
GaP Gallium monophosphide rPGa 2.250 2.436 0.186
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.250 2.083 -0.167
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
GaP Gallium monophosphide rPGa 2.240 2.083 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Ar2 Argon dimer rArAr 3.758 3.884 0.126
Na2 Sodium diatomic rNaNa 3.079 3.177 0.099
GaCl3 Gallium trichloride rClGa 2.180 2.099 -0.081
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.307 0.065
NaF sodium fluoride rNaF 1.926 1.990 0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.273 -0.052
49 molecules.