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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=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.234 -0.845
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
GaP Gallium monophosphide rPGa 2.450 2.064 -0.386
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
AlP Aluminum monophosphide rAlP 2.400 2.052 -0.348
NaH sodium hydride rNaH 1.887 1.568 -0.319
GaP Gallium monophosphide rPGa 2.110 2.421 0.311
GaP Gallium monophosphide rPGa 2.110 2.421 0.311
GaP Gallium monophosphide rPGa 2.110 2.421 0.311
GaP Gallium monophosphide rPGa 2.110 2.421 0.311
Mg2 Magnesium diatomic rMgMg 3.891 4.111 0.220
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.400 2.186 -0.214
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
AlP Aluminum monophosphide rAlP 2.260 2.052 -0.208
NaF sodium fluoride rNaF 1.926 1.737 -0.188
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.250 2.064 -0.186
GaP Gallium monophosphide rPGa 2.240 2.421 0.181
GaP Gallium monophosphide rPGa 2.240 2.421 0.181
GaP Gallium monophosphide rPGa 2.240 2.421 0.181
GaP Gallium monophosphide rPGa 2.240 2.421 0.181
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.240 2.064 -0.176
GaP Gallium monophosphide rPGa 2.250 2.421 0.171
GaP Gallium monophosphide rPGa 2.250 2.421 0.171
GaP Gallium monophosphide rPGa 2.250 2.421 0.171
GaP Gallium monophosphide rPGa 2.250 2.421 0.171
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.052 -0.168
Be2 Beryllium diatomic rBeBe 2.460 2.604 0.144
SiC silicon monocarbide rCSi 1.722 1.638 -0.084
NaCl Sodium Chloride rNaCl 2.361 2.278 -0.082
B2 Boron diatomic rBB 1.590 1.511 -0.079
NaS Sodium sulfide rNaS 2.489 2.414 -0.075
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
AlP Aluminum monophosphide rAlP 2.260 2.186 -0.074
Ar2 Argon dimer rArAr 3.758 3.825 0.067
C2 Carbon diatomic rCC 1.243 1.303 0.061
GaO Gallium monoxide rOGa 1.743 1.683 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.707 -0.058
GaH Gallium monohydride rHGa 1.663 1.606 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
55 molecules.