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note
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Because of problems with the NPA scheme, this point has only been explored with the Mulliken population analysis. The following phosphate group charges have been calculated using the B3LYP functional in combination with a selection of basis sets for intermediate 7: -0.587 [6-31G(d)]; -0.581 [6-31+G(d)]; -0.610 [6-31+G(d, p)]; -0.630 [6-31++G(d, p)]; -0.538 [6-311+G(d, p)]; -0.509 [6-311+G(2d, p)]; -0.504 [cc-pVDZ]; -0.592 [cc-pVTZ].
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Geometry optimizations at the B3LYP/6-31G(d) level using the PCM continuum solvation model and THF as a solvent have been attempted but met with severe convergence problems.
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