Quantum Chemical Calculations for the Reaction of Methoxide with OTP and CL
收藏资源简介：
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.<br> Educt + Nu- -> Intermediate -> Product<br> Charged system:<br> CL + MeO- -> 2a- -> 3a-<br> OTP + MeO- -> 2b- -> 3b-<br> Neutral system:<br> CL + MeOH -> 2aH -> 3aH<br> OTP + MeOH -> 2bH -> 3bH Folderstructure:<br> opt: Geometric structure optimization with PBEh-3c, frequency analysis<br> sp-vac: Electronic Structure of the vacuum state<br> sp-sol: Electronic Structure of the solute as ideal conductor<br> sp-cosmors: Calculation of solvation enthalpy Quantum Chemical Data Collection (QCDC) creates data.json<br> Further information can be found here:<br> https://github.com/lucasteiner/qcdc<br>
