The mechanistic and kinetic investigation on the atmospheric reaction of atomic O(3P) with crotononitrile

Sun, Jingyu; Shao, Youxiang; Zhou, Da; Wu, Wenzhong; Yin, Yunhang; Tang, Yizhen; Liu, Jiangyan; Wang, Weidong; Wang, Juan; Chen, Fang; Cheng, Yue

doi:10.1016/j.comptc.2016.11.016

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2020

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“…MC‐QCISD/3, BMC‐CCSD, and BMC‐QCISD have been widely employed in the direct dynamics for the calculations the potential energy surfaces on the fly . MC‐UT/3 and MC‐QCISD/3 have been applied to calculate the heats of formation for coumarin and chromone, and show very good agreements with experiments .…”

Section: N6 Methodsmentioning

confidence: 97%

Multi‐coefficients correlation methods

Zhang

Kong

Liu

et al. 2020

WIREs Comput Mol Sci

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A composite quantum chemical method is an approximated computational protocol designed to obtain highly accurate energies for different types of interactions. In this review, we summarize the recent advance in the evolution, assessments, and applications of the multi-coefficients correlation methods (MCCMs) and doubly hybrid MCCMs, especially the recent Wuhan-Minnesota-Scaling method, for accurate calculations of Born-Oppenheimer energies of molecular systems. The review gives an overview of the methods along with their performance on the W4-17 database.

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Section: N6 Methodsmentioning

confidence: 97%