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Dear colleague, In the case of non isomolecular reactions, like A+B -> AB, the PCM method (with continuous solvent) is very problematic, due to a poor balance in the translation and rotation entropies. One empirical way is to use the Wertz formula, which is often very efficient. I use it often with success, see for example: dx.doi.org/10.1021/jp2071524 P. Archirel et al. J. Phys. Chem. B 2012, 116, 1467−1481 and more recently: https://dx.doi.org/10.1021/acs.jpca.0c08038 J. Phys. Chem. A XXXX, XXX, XXX−XXX (you also may contact me directly if you need) Best wishes, Pierre Archirel, ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr
-- ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel*o*universite-paris-saclay.fr ______________________________________________________________ |