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. 2023 Sep 25;19(19):6796–6804. doi: 10.1021/acs.jctc.3c00541

Figure 6.

Figure 6

Transition state theory rate constants obtained with the harmonic approximation (HA) using classical and quantum partition functions and using umbrella integration (UI) free energy barriers. In addition to the classical UI rate constants, the influence of quantum nuclear effects can be estimated from the HA using the Pitzer–Gwinn (PG) correction, as detailed in the main text. As a baseline, the dotted lines indicate the TST rate constant when ignoring quantum and thermal effects completely.