A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries
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We present benchmark calculations of nine selected points on potential energy surfaces describing proton transfer process in three model systems, H(5)O(2) (+), CH(3)OH…H(+)…OH(2), and CH(3)COOH…OH(2). The calculated relative energies of these geometries are... ...
