Chemical formula of porphine.
LUMO region (shaded centers) of retinal Schiff’s base in the RBP of rhodopsin.
Model of the retinal binding pocket (RBP) in rhodopsin.
Calculated electron excitation energies and intensities of porphine. [Optimized geometry of porphine at the level is used in all calculations. Data are represented in the format , where is the transition energy in eV, is the corresponding wavelength in nm, and , is a qualitative intensity, i.e., , , , , by molecular symmetry, and in Expt. spectra.]
Mean absolute errors of calculated transition energies of porphine. ( is the absolute mean error in eV and is the computing time for porphine calculation in seconds. Computing times are obtained in a PIII processor at of CPU frequency, except STEOM/CC reported calculations.)
Lowest energy CIS transitions of complete retinal binding pocket (RBP).
Relevant theoretical and unambiguous Franck-Condon maxima in vapor phase for testing cases (in eV).
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