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IV.A.5. Compare Barriers to Internal Rotation for B2F4 (Diboron tetrafluoride)

Experimental barrier to internal rotation is 1.8+- 0.7 kJ/mol
Experimental data from 1977Dan/Pat:6484

Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 2.4

Methods with standard basis sets
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF -1.0 0.6 -0.6 -1.4 -0.9 -0.5 -1.6 0.4
density functional BLYP     -1.2          
B3LYP 2.7 -0.8 -1.4 -1.5 -0.9 0.3 -1.5 -0.7
PBEPBE     -0.9   -0.8   -1.5  
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 1.7   -1.1 -1.2   0.9 -0.7  
Coupled Cluster CCSD(T)     -1.2          
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.

References

squib reference
1977Dan/Pat:6484 DD Danielson, JV Patton, K Hedberg, "The effect of Temperature on the Sturcture of Gaseous Molecules. 3. Molecular Structure and Barrier to Internal Rotation for Diboron Tetrafluoride" JACS 99:20, 1977, 6484

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