Fatuous
发表于 2025-3-21 18:46:05
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Obsessed
发表于 2025-3-21 22:33:14
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褪色
发表于 2025-3-22 03:45:41
Simple High-Spin Index ,, for Ferromagnetic Organic Molecules, a variety of examples, we examine the reliability of the index by comparing the results with the high-spin stability ∆.(. − .) obtained from ab initio calculations including electron correlation effects. We also note that .. provides us with an efficient strategy for designing high-spin systems while considering the correlation effects.
河流
发表于 2025-3-22 07:48:24
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无能的人
发表于 2025-3-22 12:26:25
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秘密会议
发表于 2025-3-22 13:42:33
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Distribution
发表于 2025-3-22 18:59:25
Simple High-Spin Index ,, for Ferromagnetic Organic Molecules,n this chapter, we propose a simple high-spin stability index .., which is related to the exchange integral .., using computational and analytical approaches. The computational approach requires only non-bonding molecular orbital coefficients and subsequent unitary rotations to calculate the index .
ANTI
发表于 2025-3-22 23:18:39
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四指套
发表于 2025-3-23 03:54:43
, Ab Initio Open-Shell MMELG-PCM Method and Its Application to Radical Polymers,h the minimized mixing molecular orbital localization process for non-bonding molecular orbitals under the polarizable continuum model. Besides the highest spin state, the MMELG-PCM method can treat the lowest or even intermediate spin state of open-shell systems, which is either difficult or imposs
correspondent
发表于 2025-3-23 06:36:38
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