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GAMESS version, June 27, 2005 (R2).
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84893169025
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33
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84906361426
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It has been suggested39 that the difference in radiative lifetime between the neutral and deprotonated (anionic) form of the OMpCA in solution should be attributed to the coupling of the nπ* state with a nearby ππ* state. Our current and previous10 calculations, however, imply that the complete explanation involves the switching of the V and V states upon deprotonation
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10 calculations, however, imply that the complete explanation involves the switching of the V and V states upon deprotonation.
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35
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36
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84906375905
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s, symmetry of the bare chromophore is preserved.
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s, symmetry of the bare chromophore is preserved.
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39
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33748194569
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40
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84906375906
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An alternative explanation is that the bands of the two conformations exactly superimpose. It would be hard to believe that this would occur for every single band, and this explanation is therefore rejected
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An alternative explanation is that the bands of the two conformations exactly superimpose. It would be hard to believe that this would occur for every single band, and this explanation is therefore rejected.
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41
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36449008540
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