Research Data for "Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts"
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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 <b>1</b>-<b>9</b> is included in folders <b>Mol1</b>-<b>9</b>, each of which contains subfolders for:<b>A_S1-</b><b>opt</b>: geometry optimization for S<sub>1</sub> state of A form<b>A_S1-</b><b>vex</b>: vertical excitations at S<sub>1</sub> state geometry of A form (TDDFT)<b>A_S1-adc</b>: vertical excitations at S<sub>1</sub> state geometry of A form (ADC(2))<b>D_S0-</b><b>opt</b>: geometry optimization for ground state of D (diketo tautomer) form<b>Q_S0-</b><b>opt</b>: geometry optimization for ground state of Q form<b>Q_S0-</b><b>vex</b>: vertical excitations at ground state geometry of Q form (TDDFT)<b>Q_S0-adc</b>: vertical excitations at ground state geometry of Q form (ADC(2))These subfolders contain the following files:<b>coord.qcin</b>: Q-Chem input geometry<b>qchem.in</b>: Q-Chem input file<b>qchem.out</b>: Q-Chem output fileIn addition, <b>Mol3a</b> and <b>Mol5</b> include a <b>NICS</b> subfolder, which contains following folders:<b>A_S0</b>: Nucleus-independent chemical shifts (NICS) calculation for ground state of A form at S<sub>1</sub> state geometry<b>A_T1</b>: NICS calculation for T1 state of A form at S<sub>1 </sub>state geometry<b>Q_S0</b>: NICS calculation for ground state of Q form at ground state geometry<b>Q_T1</b>: NICS calculation for T1 state of Q form at ground state geometryEach of them contains:<b>gaussian.com</b>: input file of NICS calculation by Gaussian 09<b>gaussian.log</b>: output file of NICS calculation by Gaussian 09<br>
