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34248183310
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note
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We performed preliminary calculations with a larger active space and checked the change in energy induced by excluding the low or high energy orbitals from the active space. We excluded only orbitals which hardly affected the final energy: the lowest π orbital and the two highest ones.
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27
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34248136268
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note
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The X-ray structure was published in the accompanying paper: D. Schweke, S. Abramov, Y. Haas, The crystal structure and vibrational spectra of two molecules emitting dual fluorescence: 4-(1H-pyrrol-1-yl)benzonitrile (PBN) and 5-cyano-2-(1pyrrolyl)-pyridine (CPP).
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