Fig. 4 | Scientific Data

Fig. 4

From: QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules

Fig. 4

Sketch of the excitations between orbitals with different energy levels. The degeneracy levels of the HOMO, HOMO − 2 and LUMO are 2, 1 and 1, respectively. From the results of both group theory and Gaussian 09, the transition from the HOMO to the LUMO is dark, while that from HOMO − 2 to the LUMO is bright, with a singlet with AU in terms of symmetry and an energy of 5.4 eV. An example molecule used for the spectral transition probability calculation is shown at the top left.

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