Research Data for "Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts"

Research data underlying the manuscript "Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts" by D. Xing, F. Glöcklhofer and F. Plasser.Contents (folders and files are given in bold):Data of molecules 1-9 is included in folders Mol1-9, each of which contains subfolders for:A_S1-opt: geometry optimization for S₁ state of A formA_S1-vex: vertical excitations at S₁ state geometry of A formD_S0-opt: geometry optimization for ground state of D (diketo tautomer) formQ_S0-opt: geometry optimization for ground state of Q formQ_S0-vex: vertical excitations at ground state geometry of Q formThese subfolders contain the following files:coord.qcin: Q-Chem input geometryqchem.in: Q-Chem input fileqchem.out: Q-Chem output fileIn addition, Mol3a and Mol5 include a NICS subfolder, which contains following folders:A_S0: Nucleus-independent chemical shifts (NICS) calculation for ground state of A form at S₁ state geometryA_T1: NICS calculation for T1 state of A form at S₁ state geometryQ_S0: NICS calculation for ground state of Q form at ground state geometryQ_T1: NICS calculation for T1 state of Q form at ground state geometryEach of them contains:gaussian.com: input file of NICS calculation by Gaussian 09gaussian.log: output file of NICS calculation by Gaussian 09