Firefly bioluminescence has attracted much attention from the research community due to its most intriguing multicolor bioluminescence. Computational studies have been fundamental to the clarification of this phenomenon. However, no clear demonstration of the accuracy of the theoretical methods used in this field of research has been provided. In this work, we have used luciferin and dehydroluciferin in water as a model for the calculation of the emission wavelength of oxyluciferin and analogs. This model was used in a density functional theory (DFT) benchmarking in which 24 functionals were tested. A non-negligible “case to case” dependence was observed. However in general, the better classes of the DFT functionals are generalized gradient approximation (GGA) and meta GGA. The generalized gradient exchange functional TPSSVWN5, the hybrid-meta GGA functional mPWKCIS, and the hybrid GGA functional MPWLYP1M also present good results. For the contrary, the popular hybrid GGA functionals present a worse performance. © 2012 Wiley Periodicals, Inc.
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