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As Monte Carlo Simulation Is Essentially Statistical Sampling, the Larger

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As Monte Carlo simulation is essentially statistical sampling, the larger the number of trials used, the more precise is the result.


Definitions:

Relative Energies

Comparative measure of the energy levels of molecules in different states or configurations.

π Molecular Orbitals

Orbitals formed by the overlap of p-orbitals across adjacent atoms, involved in pi bonding, crucial for the understanding of conjugated systems.

Occupied π Molecular Orbitals

π molecular orbitals that contain electrons; they are involved in bonding between atoms and are crucial for understanding the reactivity of molecules.

Cyclobutadiene

A highly unstable, conjugated diene with the molecular formula C4H4, characterized by a square planar structure that challenges classical bonding theories.

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