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Updated: Jul 7, 2025

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探索CPS-超推 DLPNO-CCSD ((T1) 基准值用于对酶催化反应的DFT方法进行基准测试.

Dominique A Wappett1, Lars Goerigk1

  • 1School of Chemistry, The University of Melbourne, Parkville, Victoria 3010, Australia.

The journal of physical chemistry. A
|December 21, 2023
PubMed
概括

基于域的局部对自然轨道合集群单双与扰动三倍[DLPNO-CCSD(T]计算可以通过完整的PNO空间 (CPS) 推断来增强,以获得更准确的基准值. 这种方法提高了有机酶模型的准确性,使得DLPNO-CCSD更适用于较大的系统.

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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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