Quantum Chemical Calculations for the Reaction of Methoxide with OTP and CL

DFT calculations at the BP/def2-TZVPD level are executed with Turbomole 7.3 and COSMO-RS calculations with COSMOtherm 19.0.4. One folder is used for one molecule which take part in the following reactions. Educt + Nu- -> Intermediate -> Product Charged system: CL + MeO- -> 2a- -> 3a- OTP + MeO- -> 2b- -> 3b- Neutral system: CL + MeOH -> 2aH -> 3aH OTP + MeOH -> 2bH -> 3bH Folderstructure: opt: Geometric structure optimization with PBEh-3c, frequency analysis sp-vac: Electronic Structure of the vacuum state sp-sol: Electronic Structure of the solute as ideal conductor sp-cosmors: Calculation of solvation enthalpy Quantum Chemical Data Collection (QCDC) creates data.json Further information can be found here: https://github.com/lucasteiner/qcdc