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10 Moreover, in ref 5 we showed that Mulliken and NBO charges give the same results.
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fi is the CASPT2 excitation energy (in au).
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more..
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39
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0142031774
-
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note
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4 states); see Tables 2 and 3.
-
-
-
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40
-
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0142063713
-
-
note
-
1 energy plateau of Figure 1 (centered on SP). Population of more twisted configurations along the plateau would increase (decrease) the wavelength of the fluorescent (absorption) maxima. Thus, the predicted fluorescence value under isolated conditions is 623 nm for a 18° twisted structure, and ∼830 nm after scaling by the observed opsin shift in bR (112 nm = 570 nm - 458 nm).
-
-
-
-
41
-
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0142031773
-
-
note
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14,15 for the production of the fluorescent state in bR may be overestimated.
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42
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note
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The reported CASSCF frequency values are unscaled.
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