SMART Laboratory, Scuola Normale Superiore di Pisa, piazza dei Cavalieri 7, 56125 Pisa, Italy.
J Chem Theory Comput. 2021 Aug 10;17(8):4913-4928. doi: 10.1021/acs.jctc.1c00406. Epub 2021 Jul 6.
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates.
最近开发的一种模型化学（jun-Cheap）经过略微修改，被提议作为一种有效、可靠且无需参数的方案，用于计算准确的反应速率，特别是针对天体化学和大气过程。使用不同的、具有广泛数值范围的最先进的能量势垒集进行基准测试表明，在没有强多参考贡献的情况下，所提出的模型优于最知名的模型化学，在没有任何经验参数的情况下达到亚化学精度，并且计算时间可承受。一些测试案例表明，在此级别计算的几何形状、能量势垒、零点能和热贡献可以在基于从头算过渡态理论的主方程方法的框架内用于获得准确的反应速率。
