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Although the wave function for 10T4+ is unstable at RB3LYP/631G(d, the S2 value is very small (calculations using stable=opt keyword in Gaussian 03 give an S2 value of 0.16 before annihilation and 0.02 after annihilation) and the energy difference between the RB3LYP and UB3LYP energies for the RB3LYP/6-31G(d) geometry is 0.04 kcal/mol. So, the RB3LYP and UB3LYP solutions lie very close to each other and are practically indistinguishable. All attempts to optimize 10T4+ at UB3LYP/6-31G
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4+ at UB3LYP/6-31G
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62
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We used UB3LYP/6-31G(d) singlet energies since they are the lowest energies for oligothiophene polycations, and in this case, we compared energies from the same spin states singlets
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