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A recently developed model chemistry (jun-Cheap) has been slightly modifiedand proposed as an effective, reliable and parameter-free scheme for thecomputation of accurate reaction rates with special reference to astrochemicaland atmospheric processes. Benchmarks with different sets of state-of-the-artenergy barriers spanning a wide range of values show that, in the absence ofstrong multi-reference contributions, the proposed model outperforms the mostwell-known model chemistries, reaching a sub-chemical accuracy without anyempirical parameter and with affordable computer times. Some test cases showthat geometries, energy barriers, zero point energies and thermal contributionscomputed at this level can be used in the framework of the master equationapproach based on ab-initio transition state theory (AITSTME) for obtainingaccurate reaction rates.

Development and validation of a parameter-free model chemistry for the computation of reliable reaction rates