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