HF Data & Diagrams

HF Diagram The 3-21G basis set was used for the optimized
geometry  due to the fact that it gave the highest
correlation between the literature values of the
bond lenghts and dipole moments and the experimental
values calculated.


Calculated Bond Length : 0.937410 A
Literature Value: 0.9169 A

Calculated Dipole Moment: 2.173528Debye
Literature Value: 1.92 +- 0.2 Debye
HF electron Density HF Electron Density
HF Electrostatic Potential HF Electrostatic Potential
HF HOMO HF HOMO Diagram
HF good Click on the image to see an enlarged view of the graph
of energy verses bond length

It can be clearly seen from the graph that a larger
basis set leads to a lower potential energy curve.
In this graph the 6-311G basis set gives the lowest
potential energy curve.


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