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

Literature Information

Publication Date 2011-10-12
DOI 10.1039/C1CP22592H
Impact Factor 3.676
Authors

Sebastian Kozuch


View Original

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.

Related Literature

Front cover

Cover

DOI: 10.1039/D0QO90031A

A metal-free visible-light-promoted phosphorylation/cyclization reaction in water towards 3-phosphorylated benzothiophenes

Xiao-Ya Yuan, Fan-Lin Zeng, Hu-Lin Zhu, Qi-Yan Lv, Xiao-Lan Chen, Lifen Peng, Bing Yu

2020-06-17 Research Article

DOI: 10.1039/D0QO00222D

Back cover

Cover

DOI: 10.1039/D0QO90038A

Hydroaminoalkylation of sterically hindered alkenes with N,N-dimethyl anilines using a scandium catalyst

Jianhong Su, Yiqun Zhou, Xin Xu

2018-12-10 Paper

DOI: 10.1039/C8OB02657B

Synthesis of a non-natural glucose-2-phosphate ester able to dupe the acc system of Agrobacterium fabrum

Si-Zhe Li, Armelle Vigouroux, Mohammed Ahmar, Abbas El Sahili, Laurent Soulère, Laïla Sago, David Cornu, Solange Moréra, Yves Queneau

2019-01-04 Paper

DOI: 10.1039/C8OB03086C

Targeted isolation of two disesquiterpenoid macrocephadiolides A and B from Ainsliaea macrocephala using a molecular networking-based dereplication strategy

Shuai-Zhen Zhou, Tian Zhang, Meijia Qian, Rui Zhang, Sheng Yao, Hong Zhu, Chunping Tang, Ligen Lin

2020-05-09 Research Article

DOI: 10.1039/D0QO00030B

Palladium-catalyzed double carbonylation of propargyl amines and aryl halides to access 1-aroyl-3-aryl-1,5-dihydro-2H-pyrrol-2-ones

Jun Ying, Zhengjie Le, Zhi-Peng Bao

2020-03-24 Research Article

DOI: 10.1039/D0QO00007H

Inside front cover

Cover

DOI: 10.1039/D0QO90036B

Front cover

Cover

DOI: 10.1039/D0QO90035D

Imidazole carbamate probes for affinity guided azide-transfer to metal-binding proteins

Johan Palmfeldt

2019-01-16 Communication

DOI: 10.1039/C8OB03017K

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.