Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
Literature Information
Carlos A. Jiménez-Hoyos, Benjamin G. Janesko, Gustavo E. Scuseria
We present an assessment of different density functionals, with emphasis on range-separated hybrids, for the prediction of fundamental and harmonic vibrational frequencies, infrared intensities, and Raman activities. Additionally, we discuss the basis set convergence of vibrational properties of H2O with long-range corrected hybrids. Our results show that B3LYP is the best functional for predicting vibrational frequencies (both fundamental and harmonic); the screened-PBE hybrid (HSE) density functional works best for infrared intensities, and the long-range corrected PBE (LC-ωPBE), M06-HF, and M06-L density functionals are almost as good as MP2 for predicting Raman activities. We show the predicted Raman spectrum of adenine as an example of a medium-size molecule where a DFT/Sadlej pVTZ calculation is affordable and compare our results against the experimental spectrum.
Related Literature
Identification of the maze in the conformational landscape of fenchol
E. M. Neeman, T. R. Huet
DOI: 10.1039/C8CP04011G
Confinement-driven radical change in a sequence of rotator phases: a study on n-octacosane
Sujeet Dutta, S. Krishna Prasad
DOI: 10.1039/C8CP03603A
Atomically thin NiB6 monolayer: a robust Dirac material
Xiao Tang, Weiguo Sun, Cheng Lu, Liangzhi Kou, Changfeng Chen
DOI: 10.1039/C8CP05778H
Electron transfer mediates vibrational relaxation of CO in collisions with Ag(111)
Mareike Wallrabe
DOI: 10.1039/C8CP06041J
Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations
Itziar Zubieta, Pablo Llombart, Carlos Vega, Eva G. Noya
DOI: 10.1039/C8CP04964E
Emulsions stabilized with mixed SiO2 and Fe3O4 nanoparticles: mechanisms of stabilization and long-term stability
M. Koroleva, D. Bidanov, E. Yurtov
DOI: 10.1039/C8CP05292A
Computational investigation of gas detection and selectivity on TiS3 nanoflakes supported by experimental evidence
Masoud Aryanpour, Nassim Rafiefard, Seyed Hossein Hosseini-Shokouh, Somayeh Fardindoost
DOI: 10.1039/C8CP05026K
Atomically-defined model catalysts in ultrahigh vacuum and in liquid electrolytes: particle size-dependent CO adsorption on Pt nanoparticles on ordered Co3O4(111) films
Firas Faisal, Corinna Stumm, Manon Bertram, Tobias Wähler, Ralf Schuster, Feifei Xiang, Ole Lytken, Ioannis Katsounaros, Karl J. J. Mayrhofer, M. Alexander Schneider, Olaf Brummel
DOI: 10.1039/C8CP03770A
Understanding charge carrier dynamics in a P3HT:FLR blend
Jessica Patel, Mihirsinh Chauhan, Nikita Vashistha, Mahesh Kumar, Brijesh Tripathi, Manoj Kumar Pandey
DOI: 10.1039/C8CP05518A
Non-covalent complexes of the peptide fragment Gly-Asn-Asn-Gln-Gln-Asn-Tyr in the gas-phase. Photodissociative cross-linking, Born–Oppenheimer molecular dynamics, and ab initio computational binding study
Shu R. Huang, Yang Liu, František Tureček
DOI: 10.1039/C8CP06893C
You might also like
How is 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride (CAS: 1187830-80-3) typically synthesized?
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride is typically s...
How is 2-Isopropyl-1,3-dioxane-5-carboxylic acid (CAS: 116193-72-7) typically synthesized?
2-Isopropyl-1,3-dioxane-5-carboxylic acid is typically synthesized by the carbox...
What is Alisporivir (CAS: 254435-95-5)?
Alisporivir (CAS: 254435-95-5) is an antiviral medication used in the treatment ...
What are the physical and chemical properties of [1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0)?
[1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0) is a crystalline compound with...
What regulatory guidelines apply to (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl methyl beta-D-glucopyranosiduronate (CAS: 1985597-72-5)?
Regulatory guidelines for (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2...
Is 2,2-Difluorocyclohexanamine hydrochloride (CAS: 921602-83-7) safe?
2,2-Difluorocyclohexanamine hydrochloride is generally safe when handled under p...
What are the main uses of 3-Nitro-2-phenylthiophene (CAS: 18150-94-2)?
3-Nitro-2-phenylthiophene is primarily used in the synthesis of other organic co...
What is 1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5)?
1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5) is a colorless to...
What is the market or research trend for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3)?
Research and market trends for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3) ...
How should waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) be handled?
Waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) shoul...
Source Journal
Physical Chemistry Chemical Physics

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.














