• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

DSD-PBEP86：寻找最佳双杂化密度泛函理论，结合自旋分量缩放的 MP2 和色散校正。

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.

机构信息

Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Rechovot, Israel.

出版信息

Phys Chem Chem Phys. 2011 Dec 7;13(45):20104-7. doi: 10.1039/c1cp22592h. Epub 2011 Oct 12.

DOI:10.1039/c1cp22592h
PMID:21993810
Abstract

Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD-PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.

摘要

对许多交换关联泛函进行了包括色散校正的自旋分量标度双杂化优化。甚至 DSD-LDA 表现得也非常好。DSD-PBEP86 是一种非常准确和稳健的方法，其计算成本仅为组合从头计算方法的一小部分，达到了相近的精度。

相似文献

1
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.DSD-PBEP86：寻找最佳双杂化密度泛函理论，结合自旋分量缩放的 MP2 和色散校正。
Phys Chem Chem Phys. 2011 Dec 7;13(45):20104-7. doi: 10.1039/c1cp22592h. Epub 2011 Oct 12.
2
Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory.自旋分量标度双杂化方法：广泛寻找最佳的第五阶梯泛函，将密度泛函理论和微扰理论相结合。
J Comput Chem. 2013 Oct 15;34(27):2327-44. doi: 10.1002/jcc.23391. Epub 2013 Aug 26.
3
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.全面基准测试密度泛函方法在一般主族热化学、动力学和非共价相互作用中的应用。
Phys Chem Chem Phys. 2011 Apr 14;13(14):6670-88. doi: 10.1039/c0cp02984j. Epub 2011 Mar 7.
4
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.通过显式相关方法对标蛋白质氨基酸的从头算构象能。密度泛函方法的评估。
J Chem Theory Comput. 2016 Jan 12;12(1):444-54. doi: 10.1021/acs.jctc.5b01066. Epub 2015 Dec 22.
5
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.针对GMTKN55数据库训练的最小经验双杂化泛函：revDSD-PBEP86-D4、revDOD-PBE-D4和DOD-SCAN-D4。
J Phys Chem A. 2019 Jun 20;123(24):5129-5143. doi: 10.1021/acs.jpca.9b03157. Epub 2019 Jun 12.
6
The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.褪黑素构象空间：典范生物和药理学分子的波函数和 DFT 方法的基准和评估。
J Phys Chem A. 2013 Mar 14;117(10):2269-77. doi: 10.1021/jp312644t. Epub 2013 Mar 1.
7
What can we learn about dispersion from the conformer surface of n-pentane?从正戊烷的构象表面我们可以了解到什么关于离域的信息？
J Phys Chem A. 2013 Apr 11;117(14):3118-32. doi: 10.1021/jp401429u. Epub 2013 Mar 28.
8
Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.用于描述硝酮气相甲基化反应[R(1)R(2)CNO2](-) + CH3I的DFT泛函和MP2方法的结构及相对能量评估
Phys Chem Chem Phys. 2016 Jun 22;18(25):17062-70. doi: 10.1039/c5cp07833d.
9
Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.使用自旋分量缩放的MP2方法精确计算大型主族化合物的生成热。
J Phys Chem A. 2005 Apr 7;109(13):3067-77. doi: 10.1021/jp050036j.
10
Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study.使用自旋分量缩放双杂化泛函对基于BODIPY的染料敏化剂的电子激发态进行精确预测：一项TD-DFT基准研究。
RSC Adv. 2022 Jan 11;12(3):1704-1717. doi: 10.1039/d1ra08795a. eCollection 2022 Jan 5.

引用本文的文献

1
Modified Opposite-Spin-Scaled Double-Hybrid Functionals.修正的反自旋缩放双杂化泛函
J Phys Chem A. 2025 Aug 7;129(31):7218-7228. doi: 10.1021/acs.jpca.5c01035. Epub 2025 Jul 24.
2
Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation.具有长程校正的自旋标度双杂化方法解决了BODIPY染料中TD-DFT的高估问题：基准测试与实验验证
RSC Adv. 2025 Jun 30;15(28):22419-22431. doi: 10.1039/d5ra01408e.
3
Challenges in Mechanistic Investigation of a Flexible Aminocatalyst as Demonstrated through Enamine Formation.
通过烯胺形成展示的柔性氨基催化剂机理研究中的挑战
ChemistryOpen. 2025 Sep;14(9):e202500116. doi: 10.1002/open.202500116. Epub 2025 Jun 25.
4
Xylopyranose Ring-Opening by Single and Double Proton Transfers Under Pyrolysis Conditions.热解条件下单质子和双质子转移引发的吡喃木糖开环反应
J Comput Chem. 2025 Jun 15;46(16):e70151. doi: 10.1002/jcc.70151.
5
Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine-Cyclodextrin Complexes. The Theoretical and Conductometric Study.评估用于达卡巴嗪 - 环糊精复合物热力学和结构描述的理论溶剂模型。理论与电导研究。
Molecules. 2025 May 24;30(11):2309. doi: 10.3390/molecules30112309.
6
Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT.利用多组分密度泛函理论进行精确的振动氢键位移预测。
Chem Sci. 2025 May 20. doi: 10.1039/d5sc02165k.
7
A Pure Rotational Spectroscopic Study of Two Nearly-Equivalent Structures of Hexafluoroacetone Imine, (CF)C=NH.六氟丙酮亚胺（(CF)C=NH）两种近似等效结构的纯转动光谱研究
Molecules. 2025 May 5;30(9):2051. doi: 10.3390/molecules30092051.
8
Au Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study.具有平面四配位碳的金配合物及其对烯丙基乙酸酯重排的催化活性：一项计算研究
ACS Omega. 2025 Mar 18;10(12):12514-12521. doi: 10.1021/acsomega.5c00089. eCollection 2025 Apr 1.
9
Prediction of Fe Mössbauer Nuclear Quadrupole Splittings with Hybrid and Double-Hybrid Density Functionals.使用杂化和双杂化密度泛函预测铁穆斯堡尔核四极分裂
Int J Mol Sci. 2025 Mar 20;26(6):2821. doi: 10.3390/ijms26062821.
10
The Fluoride Ion Affinity Revisited: Do We Need the Anchor-Point Approach?再探氟离子亲合力：我们需要锚点法吗？
Chemistry. 2025 May 8;31(26):e202404662. doi: 10.1002/chem.202404662. Epub 2025 Apr 22.