哑巴
发表于 2025-3-25 06:39:45
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defibrillator
发表于 2025-3-25 08:47:42
Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies,her methods for calculation of thermochemical data based on . molecular orbital theory are made. Finally, some of the applications of G2 (and G1) theory which have been reported in the literature are reviewed.
可行
发表于 2025-3-25 12:50:06
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急急忙忙
发表于 2025-3-25 17:52:53
Achieving Chemical Accuracy with Coupled-Cluster Theory,tries, vibrational frequencies, heats of formation, binding energies, and vertical electronic excitation energies. For example, based on statistical analyses of a large number of calculations, it is shown that the CCSD(T)/. level of theory gives .XH,.XY (double bonds), and .XY (triple bonds) with an
HERE
发表于 2025-3-25 21:57:04
Magnetic Hyperfine Coupling Constants in Free Radicals,imentally observed in free radicals. Requirements for design of Gaussian basis sets suitable for computation of contact spin densities are described. Focus is primarily on the leading terms in the wave function that provide direct and spin polarization contributions. Effects of nondynamical electron
尊重
发表于 2025-3-26 03:35:24
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stress-test
发表于 2025-3-26 07:03:50
Accurate Theoretical Studies of Small Elemental Clusters,the main group elements boron, aluminum, carbon, silicon, phosphorus, and sulfur. Only smaller cluster systems are included since calculations with chemical accuracy are available only for these systems. Particular emphasis is placed on the applications of Gaussian-1 and Gaussian-2 theories. Compari
异常
发表于 2025-3-26 11:22:10
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Pillory
发表于 2025-3-26 12:43:16
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拱形面包
发表于 2025-3-26 18:15:54
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