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IV.D.7. (XVIII.A.2.)

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 PBEPBEultrafine/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.912 -1.071
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Mg2 Magnesium diatomic rMgMg 3.891 3.503 -0.387
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
Ne2+ Neon dimer cation rNeNe 1.765 1.917 0.152
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.102 0.072
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
11 molecules.