return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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)/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
B2 Boron diatomic rBB 1.590 1.488 -0.102
B2 Boron diatomic rBB 1.590 1.489 -0.101
NaF sodium fluoride rNaF 1.926 1.982 0.057
NaF sodium fluoride rNaF 1.926 1.982 0.057
8 molecules.