@Article{CiCC-7-274,
author = {Feng , YuquanZhao , Kaiyi and Chen , Jun},
title = {Benchmarking Density Functional Theory for Noble Metal Hydrides: A High-Fidelity PES and Vibrational Analysis of the ${\rm AgAuH}^−$ Anion},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {7},
number = {4},
pages = {274--280},
abstract = {<p style="text-align: justify;">The accurate description of noble metal hydrides remains a fundamental challenge for electronic structure theory, especially in systems involving heavy elements where relativistic effects and electron correlation are significant. In this study, we present a high-accuracy potential energy surface (PES) for the ${\rm AgAuH}^−$ anion, constructed from 3,595 UCCSD(T)-F12a
energy points and fitted using a feedforward neural network with a root mean square error of 0.21 meV. The PES captures the
entire configuration space, including linear and bent minima, transition-state-like structures, and dissociation pathways. Quantum vibrational bound states were computed using time-independent quantum dynamics, enabling detailed mode
assignments. The high-fidelity PES and vibrational dataset were used to benchmark some widely employed density functional
theory (DFT) methods, B3LYP, ωB97XD, XYG3, and XYGJ-OS. Among these, XYGJ-OS provided the best agreement with
the reference data in terms of equilibrium geometries and vibrational frequencies. This study provides a robust benchmark for method development and validation in metal-containing systems and highlights the importance of using high-level reference data when modeling complex coinage-metal hydrides.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.146.02},
url = {http://global-sci.org/intro/article_detail/cicc/24348.html}
}