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 form
• A_S1-vex: vertical excitations at S₁ state geometry of A form (TDDFT)
• A_S1-adc: vertical excitations at S₁ state geometry of A form (ADC(2))
• D_S0-opt: geometry optimization for ground state of D (diketo tautomer) form
• Q_S0-opt: geometry optimization for ground state of Q form
• Q_S0-vex: vertical excitations at ground state geometry of Q form (TDDFT)
• Q_S0-adc: vertical excitations at ground state geometry of Q form (ADC(2))

These subfolders contain the following files:

• coord.qcin: Q-Chem input geometry
• qchem.in: Q-Chem input file
• qchem.out: Q-Chem output file

In 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 geometry
• A_T1: NICS calculation for T1 state of A form at S₁ state geometry
• Q_S0: NICS calculation for ground state of Q form at ground state geometry
• Q_T1: NICS calculation for T1 state of Q form at ground state geometry

Each of them contains:

• gaussian.com: input file of NICS calculation by Gaussian 09
• gaussian.log: output file of NICS calculation by Gaussian 09