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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
GaP Gallium monophosphide rPGa 2.450 2.070 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
AlP Aluminum monophosphide rAlP 2.400 2.056 -0.344
AlP Aluminum monophosphide rAlP 2.400 2.056 -0.344
AlP Aluminum monophosphide rAlP 2.400 2.056 -0.344
GaP Gallium monophosphide rPGa 2.110 2.430 0.320
GaP Gallium monophosphide rPGa 2.110 2.430 0.320
GaP Gallium monophosphide rPGa 2.110 2.430 0.320
GaP Gallium monophosphide rPGa 2.110 2.430 0.320
Mg2 Magnesium diatomic rMgMg 3.891 4.142 0.252
Ar2 Argon dimer rArAr 3.758 3.985 0.227
AlP Aluminum monophosphide rAlP 2.400 2.187 -0.213
AlP Aluminum monophosphide rAlP 2.400 2.187 -0.213
AlP Aluminum monophosphide rAlP 2.400 2.187 -0.213
AlP Aluminum monophosphide rAlP 2.260 2.056 -0.204
AlP Aluminum monophosphide rAlP 2.260 2.056 -0.204
AlP Aluminum monophosphide rAlP 2.260 2.056 -0.204
GaP Gallium monophosphide rPGa 2.240 2.430 0.190
GaP Gallium monophosphide rPGa 2.240 2.430 0.190
GaP Gallium monophosphide rPGa 2.240 2.430 0.190
GaP Gallium monophosphide rPGa 2.240 2.430 0.190
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.070 -0.180
GaP Gallium monophosphide rPGa 2.250 2.430 0.180
GaP Gallium monophosphide rPGa 2.250 2.430 0.180
GaP Gallium monophosphide rPGa 2.250 2.430 0.180
GaP Gallium monophosphide rPGa 2.250 2.430 0.180
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
GaP Gallium monophosphide rPGa 2.240 2.070 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.056 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.056 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.056 -0.164
Be2 Beryllium diatomic rBeBe 2.460 2.620 0.160
NaH sodium hydride rNaH 1.887 1.762 -0.124
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
SiC silicon monocarbide rCSi 1.722 1.639 -0.083
B2 Boron diatomic rBB 1.590 1.511 -0.079
AlP Aluminum monophosphide rAlP 2.260 2.187 -0.073
AlP Aluminum monophosphide rAlP 2.260 2.187 -0.073
AlP Aluminum monophosphide rAlP 2.260 2.187 -0.073
C2 Carbon diatomic rCC 1.243 1.303 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
GaO Gallium monoxide rOGa 1.743 1.690 -0.053
C3H5 Allyl radical rCC 1.428 1.378 -0.050
56 molecules.