Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute-solvent phenol-(H2O)n (n=3-5) clusters

► Hydrogen-bonded phenol-(H2O)3-5 clusters in electronic excited states were investigated by TDDFT. ► Both singlet and triplet electronic excited states are calculated. ► Hydrogen bonds in the excited state are significantly changed upon photoexcitation.