可转变
发表于 2025-3-30 12:14:13
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coltish
发表于 2025-3-30 16:25:44
,Testing exchange – correlation functionals at fractional electron numbers,nd also the Hartree – Fock method, on a set of high-symmetry atoms: He, Li, Be, Na, Mg. The rCAM-B3LYP functional, having all four indicators small, is found to be the best functional for fractional electron number applications.
Mundane
发表于 2025-3-30 17:48:47
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变白
发表于 2025-3-30 23:56:01
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Irascible
发表于 2025-3-31 03:36:06
https://doi.org/10.1007/978-3-642-99696-2s leadership helped to secure Sichuan University as one of the top comprehensive universities in China. Professor Yan has also served as a director and executive director of the Chinese Chemical Society and in many other important posts in China, helping to lay a solid foundation for the ongoing expansion of the Chinese research enterprise.
变化
发表于 2025-3-31 08:18:59
Spezielle Rechtsfragen im Handelations agree well with known experimental data in terms of activation energy and reaction side products. A complete reaction network that describes how the main products, H.O, CO. and N. form in FOX-7 decomposition, is constructed from the simulation trajectories.
我没有强迫
发表于 2025-3-31 12:02:24
A tribute to Guosen Yan,s leadership helped to secure Sichuan University as one of the top comprehensive universities in China. Professor Yan has also served as a director and executive director of the Chinese Chemical Society and in many other important posts in China, helping to lay a solid foundation for the ongoing expansion of the Chinese research enterprise.
GUISE
发表于 2025-3-31 15:09:38
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暂时别动
发表于 2025-3-31 18:33:02
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ELUDE
发表于 2025-4-1 00:12:04
,A new ab initio potential energy surface and infrared spectra for the He – CS2 complex,r calculated results show that the two potentials support eight vibrational bound states. The calculated band origin shift of the complex (0.1759 cm − 1 ) agrees very well with the observed one (0.1709 cm − 1 ). The predicted infrared spectra and spectroscopic constants based on the two averaged pot