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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 MP2=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.720 -0.869
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
NH3NH3 Ammonia Dimer rCC 1.394 0.997 -0.397
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
Al2 Aluminum diatomic rAlAl 2.701 2.396 -0.305
Mg2 Magnesium diatomic rMgMg 3.891 4.169 0.279
B2 Boron diatomic rBB 1.590 1.369 -0.221
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
CH3CH2O Ethoxy radical rCC 1.521 1.371 -0.150
FO Oxygen monofluoride rFO 1.354 1.499 0.145
NaH sodium hydride rNaH 1.887 1.766 -0.120
NaH sodium hydride rNaH 1.887 1.767 -0.120
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
BC boron monocarbide rBC 1.491 1.381 -0.111
GaCl3 Gallium trichloride rClGa 2.180 2.079 -0.102
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
NS Mononitrogen monosulfide rNS 1.497 1.410 -0.087
B2 Boron diatomic rBB 1.590 1.509 -0.081
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ar2 Argon dimer rArAr 3.758 3.837 0.079
GaO Gallium monoxide rOGa 1.743 1.665 -0.078
Ne2 Neon dimer rNeNe 3.100 3.178 0.078
PS phosphorus sulfide rPS 1.900 1.825 -0.075
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
C3H5 Allyl radical rCC 1.428 1.366 -0.062
CP Carbon monophosphide rCP 1.562 1.502 -0.060
NCl nitrogen monochloride rNCl 1.611 1.554 -0.057
LiCl- lithium chloride anion rLiCl 2.180 2.125 -0.055
GaH Gallium monohydride rHGa 1.663 1.608 -0.055
SiN Silicon nitride rSiN 1.575 1.521 -0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
ScH Scandium monohydride rHSc 1.775 1.721 -0.054
BH Boron monohydride rBH 1.232 1.179 -0.053
SiH2 silicon dihydride rSiH 1.514 1.462 -0.053
NaLi lithium sodium rLiNa 2.889 2.837 -0.052
CN Cyano radical rCN 1.172 1.121 -0.050
CN Cyano radical rCN 1.172 1.121 -0.050
41 molecules.