return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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(T)=FULL/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.801 1.831
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
ClF3 Chlorine trifluoride rFCl 1.597 1.732 0.135
ONNO NO dimer rNN 2.236 2.149 -0.087
C2 Carbon diatomic rCC 1.243 1.316 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.074
7 molecules.