Supplementary Information for Manuscript entitled "Water dynamics visited. A comprehensive DFT study of proton transfer in liquid water underscores the pivotal role of ion pairing phenomena"

Herein we provide Supplementary Information to our main text, distributed in four large blocks (folders), as follows: 1.-The Direct Proton Transfer (DPT) folder contains one hundred and fifty (150) subfolders, each one of them corresponding to every water cluster found to undergo a DPT process. 2.- The DPT_PES folder contains one hundred and fifty (150) documents (with the above labels with the extra notation _PES) describing the details of the PES (the Potential Energy Surface) such as the energy and frequency values of three stationary points [m062x/6-311++(d,p), PCM= water] of DPT processes, namely: the transition state, and the products PT1 and PT2 resulting from such DPT process, together with the “wiring” observed at the transition state (a very short-lived ion-pair). 3.- Since indirect proton transfer processes involve ion-pairs (IP), we have designated them as Ion-Pair Proton Transfer (IPPT) processes. The IPPT folder contains one hundred and nine (109) subfolders, each one of them corresponding to every water cluster found to undergo ion-pair proton transfer processes of any kind: Ion-Pair Collapse (IPC) and Ion-Pair-Walk (IPW). The IPPT subfolders also include proton transfer processes undergone by single ion-pair water clusters, namely: Ion-Pair Collapse (IPC), Ion-Pair Crossed-Collapse (IPCC), Ion-Pair Quench (IPQ) and Ion-Pair-Walk (IPW) proton transfer processes. In addition, two IPPT subfolders are dedicated to illustrate specific properties of ion-pairs, namely Ion-Pair Inversion (IPI) processes and Ion-Pair Isomerization. 4.- The IPPT_PES folder contains one hundred and fifteen (111) documents describing the details [energy and frequency values of stationary points [m062x/6-311++(d,p), PCM: water] of the transition state for the specific IPPT process, and the products PT1 and PT2 resulting from such IPPT process. A direct comparison of the “wiring” lengths observed at the ion-pair cluster and the corresponding transition state serves to recognize the compression undergone by the active wire as well as the decompression undergone by the inactive wires of the system.