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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(T)=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 1.954 -1.125
Na2 Sodium diatomic rNaNa 3.079 1.954 -1.125
Be2 Beryllium diatomic rBeBe 2.460 2.001 -0.459
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
GaP Gallium monophosphide rPGa 2.450 2.066 -0.384
AlP Aluminum monophosphide rAlP 2.400 2.057 -0.343
AlP Aluminum monophosphide rAlP 2.400 2.057 -0.343
AlP Aluminum monophosphide rAlP 2.400 2.057 -0.343
NaH sodium hydride rNaH 1.887 1.565 -0.321
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
GaP Gallium monophosphide rPGa 2.110 2.424 0.314
AlP Aluminum monophosphide rAlP 2.400 2.183 -0.217
AlP Aluminum monophosphide rAlP 2.400 2.183 -0.217
AlP Aluminum monophosphide rAlP 2.400 2.183 -0.217
AlP Aluminum monophosphide rAlP 2.260 2.057 -0.203
AlP Aluminum monophosphide rAlP 2.260 2.057 -0.203
AlP Aluminum monophosphide rAlP 2.260 2.057 -0.203
NaF sodium fluoride rNaF 1.926 1.737 -0.189
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.250 2.066 -0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.424 0.184
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.240 2.066 -0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
GaP Gallium monophosphide rPGa 2.250 2.424 0.174
AlP Aluminum monophosphide rAlP 2.220 2.057 -0.163
AlP Aluminum monophosphide rAlP 2.220 2.057 -0.163
AlP Aluminum monophosphide rAlP 2.220 2.057 -0.163
Mg2 Magnesium diatomic rMgMg 3.891 3.798 -0.093
SiP Silicon monophosphide rSiP 2.078 1.990 -0.088
NaCl Sodium Chloride rNaCl 2.361 2.279 -0.082
AlP Aluminum monophosphide rAlP 2.260 2.183 -0.077
AlP Aluminum monophosphide rAlP 2.260 2.183 -0.077
AlP Aluminum monophosphide rAlP 2.260 2.183 -0.077
NaS Sodium sulfide rNaS 2.489 2.415 -0.074
SiC silicon monocarbide rCSi 1.722 1.648 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CO Carbon monoxide rCO 1.128 1.202 0.074
C2 Carbon diatomic rCC 1.243 1.311 0.069
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
BN boron nitride rBN 1.325 1.266 -0.059
GaH Gallium monohydride rHGa 1.663 1.606 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
Li2 Lithium diatomic rLiLi 2.673 2.623 -0.050
58 molecules.