Literature DB >> 25296165

Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

Manoj K Kesharwani1, Brina Brauer, Jan M L Martin.   

Abstract

We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

Entities:  

Year:  2014        PMID: 25296165     DOI: 10.1021/jp508422u

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  42 in total

1.  The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations.

Authors:  Marco A A Viana; Regiane C M U Araújo; José A Maia Neto; Henrique C Chame; Arquimedes M Pereira; Boaz G Oliveira
Journal:  J Mol Model       Date:  2017-03-11       Impact factor: 1.810

2.  Multiphoton dissociation dynamics of the indenyl radical at 248 nm and 193 nm.

Authors:  Erin N Sullivan; Bethan Nichols; Stephen von Kugelgen; Gabriel da Silva; Daniel M Neumark
Journal:  J Chem Phys       Date:  2019-11-07       Impact factor: 3.488

3.  Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods.

Authors:  Eugene Paulechka; Andrei Kazakov
Journal:  J Chem Theory Comput       Date:  2018-10-05       Impact factor: 6.006

4.  Protonated Asparaginyl-Alanine Decomposition: a TCID, SORI-CID, and Computational Analysis.

Authors:  Georgia C Boles; R R Wu; M T Rodgers; P B Armentrout
Journal:  J Am Soc Mass Spectrom       Date:  2018-08-29       Impact factor: 3.109

5.  Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge.

Authors:  Qiao Zeng; Michael R Jones; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2018-08-20       Impact factor: 3.686

6.  Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study.

Authors:  Richard M Cox; P B Armentrout
Journal:  J Am Soc Mass Spectrom       Date:  2019-04-16       Impact factor: 3.109

7.  Infrared spectrum and structure of the homochiral serine octamer-dichloride complex.

Authors:  Jongcheol Seo; Stephan Warnke; Kevin Pagel; Michael T Bowers; Gert von Helden
Journal:  Nat Chem       Date:  2017-07-10       Impact factor: 24.427

8.  Spectroscopic Identification of the Carbyne Hydride Structure of the Dehydrogenation Product of Methane Activation by Osmium Cations.

Authors:  P B Armentrout; Stach E J Kuijpers; Olga V Lushchikova; Randy L Hightower; Georgia C Boles; Joost M Bakker
Journal:  J Am Soc Mass Spectrom       Date:  2018-04-09       Impact factor: 3.109

9.  CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Paola Cimino; Emanuele Penocchio; Cristina Puzzarini
Journal:  J Chem Theory Comput       Date:  2015-08-07       Impact factor: 6.006

10.  Free Radical Isomerizations in Acetylene Bromoboration Reaction.

Authors:  Hugo Semrád; Ctibor Mazal; Markéta Munzarová
Journal:  Molecules       Date:  2021-04-25       Impact factor: 4.411

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