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

<p>DFT calculations at the BP/def2-TZVPD level are executed with Turbomole 7.3 and COSMO-RS calculations with COSMOtherm 19.0.4.</p> <p>&nbsp;</p> <p>One folder is used for one molecule which take part in the following reactions.<br> Educt + Nu- -&gt; Intermediate -&gt; Product<br> Charged system:<br> CL &nbsp;+ MeO- -&gt; 2a- -&gt; 3a-<br> OTP + MeO- -&gt; 2b- -&gt; 3b-<br> Neutral system:<br> CL &nbsp;+ MeOH -&gt; 2aH -&gt; 3aH<br> OTP + MeOH -&gt; 2bH -&gt; 3bH</p> <p>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</p> <p>Quantum Chemical Data Collection (QCDC) creates data.json<br> Further information can be found here:<br> https://github.com/lucasteiner/qcdc<br> &nbsp;</p>