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- W2080798311 abstract "We have performed the calculations of configuration interaction singles with perturbative doubles correction (CIS(D)) in conjunction with the multilayer fragment molecular orbital (MLFMO) scheme for a red fluorescent protein isolated from Discosoma coral (known as DsRed). The pigment geometry of DsRed was first examined by employing several model molecules whose spectra in gas-phase were actually observed, and an adequacy was confirmed. The excitation energy was then calculated to be 2.28 eV at the MLFMO-CIS(D)/6-31G∗ level. The emission energy was also estimated to be 2.21 eV similarly. These theoretical values were in good agreement with the corresponding experimental values of 2.22 eV and 2.13 eV." @default.
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- W2080798311 date "2007-01-01" @default.
- W2080798311 modified "2023-10-06" @default.
- W2080798311 title "Fragment molecular orbital calculations on red fluorescent protein (DsRed)" @default.
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- W2080798311 doi "https://doi.org/10.1016/j.cplett.2006.11.088" @default.
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