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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-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2 Nitrogen diatomic rNN 1.213 1.111 -0.101
N2 Nitrogen diatomic rNN 1.213 1.111 -0.101
Na2 Sodium diatomic rNaNa 3.079 3.162 0.083
FSN Thiazyl fluoride rFS 1.643 1.704 0.061
NCl nitrogen monochloride rNCl 1.611 1.669 0.058
CaS Calcium sulfide rSCa 2.318 2.370 0.053
OClO Chlorine dioxide rClO 1.470 1.521 0.051
BH3CO Borane carbonyl rBC 1.534 1.584 0.050
SCl sulfur monochloride rSCl 1.975 2.026 0.050
LiCl lithium chloride rLiCl 2.021 2.071 0.050
10 molecules.