Aggrief
发表于 2025-3-21 18:40:50
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Picks-Disease
发表于 2025-3-21 22:57:02
Direct Use of the Gradient for Investigating Molecular Energy Surfaces,ocedure. This method has some serious drawbacks both in efficiency and in numerical accuracy. Indeed, Hartree. observes that “the differentiation of a function specified only by a table of values ... is a notoriously unsatisfactory process, particularly if higher derivatives than the first are requi
Orchiectomy
发表于 2025-3-22 02:42:25
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巩固
发表于 2025-3-22 07:59:23
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真
发表于 2025-3-22 11:04:43
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auxiliary
发表于 2025-3-22 15:59:28
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红肿
发表于 2025-3-22 18:39:52
A Personal Skill of Caring for Oneselfo . predictions of structure making no appeal to experimental data other than using the values of fundamental constants. Theoretical structures of this sort have been used for two main purposes. The first is to assess how well experimentally known structures are reproduced at a given level of theory
Accessible
发表于 2025-3-22 22:54:41
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花争吵
发表于 2025-3-23 05:10:05
A Personal Skill of Caring for Oneself application of the . techniques to the chemistry of transition metal compounds. However, with the technical developments which may be forecast for the next few years, this type of calculation will probably become much more common. In this vast field that is open to the quantum chemist (in an author
灰姑娘
发表于 2025-3-23 09:24:16
R. Trent Codd III,Steven C. Hayesnd thus, among other things, play a vital role in helping extend and recalibrate semiempirical methods. . capability for treating . molecules is very important in this connection, since many of the most intriguing aspects of strained systems only appear in rather large systems (i.e., 223c5-10 heavy