EPR-Untersuchung am Tetracyanochinodimethan-Anion in flüssigen Kristallen

  title={EPR-Untersuchung am Tetracyanochinodimethan-Anion in fl{\"u}ssigen Kristallen},
  author={H. Haustein and K. Dinse and K. M{\"o}bius},
  journal={Zeitschrift f{\"u}r Naturforschung A},
  pages={1230 - 1232}
The results, Table 2, indicate now a shift of the minimum to 7? = 1.72Ä, as expected. The total energy has also increased. One can argue that these results are not conclusive enough because we have used a too small basis set and in this case the addition of a new function can result in a large change in energy and geometry. But this is not the case. We have repeated the calculations with the full Huzinaga 9 (Is) basis set (Case e). The results, Table 2, indicate an important lowering of the… Expand
3 Citations