Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies

• Published in: Journal of chemical theory and computation Vol. 12; no. 4; pp. 1534 - 1541
• Main Authors: Van Dornshuld, Eric, Tschumper, Gregory S
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.04.2016

This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging noncovalent homogeneous dimers, (P2)2 and (PCCP)2. The work was motivated by the rather large differences between MP2 and CCSD­(T) energetics that were recently reported...