Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

47.0K
VSEPR Theory for Determination of Electron Pair Geometries
47.0K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

20.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
20.1K
The Uncertainty Principle04:08

The Uncertainty Principle

34.7K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
34.7K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.4K
Molecular Orbital Energy Diagrams
28.4K
Bond Energies and Bond Lengths02:49

Bond Energies and Bond Lengths

32.2K
Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
32.2K
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

22.3K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
22.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

The Journal of chemical physics·2020
Same author

Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine.

The Journal of chemical physics·2020
Same author

Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N<sub>4</sub>.

Journal of chemical theory and computation·2020
Same author

Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess.

Chemical communications (Cambridge, England)·2020
Same author

Calculating and Characterizing the Charge Distributions in Solids.

Journal of chemical theory and computation·2020
Same author

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory.

Journal of chemical theory and computation·2020

Related Experiment Video

Updated: Mar 29, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.8K

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Xuefei Xu1, I M Alecu1, Donald G Truhlar1

  • 1Department of Chemistry and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455-0431, United States.

Journal of Chemical Theory and Computation
|November 25, 2015
PubMed
Summary

A new database, TSG48, offers transition state geometries for main group reactions. The M08-HX density functional shows excellent performance and cost-effectiveness for predicting these structures.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

9.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Related Experiment Videos

Last Updated: Mar 29, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.8K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

9.1K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Accurate prediction of transition state geometries is crucial for understanding reaction mechanisms.
  • Existing databases may not cover a sufficient range of main group reactions or computational methods.
  • High-level computational methods are often too expensive for routine application.

Purpose of the Study:

  • Introduce the TSG48 database, a new resource for transition state geometrical data.
  • Validate and assess the performance of various computational methods for locating transition states.
  • Identify cost-effective and accurate methods for transition state geometry prediction.

Main Methods:

  • Compilation of 48 transition state geometrical data points for 16 main group reactions into the TSG48 database.
  • Inclusion of high-level literature data for four benchmark reactions.
  • Application of multilevel BMC-CCSD calculations for remaining reactions.
  • Systematic evaluation of 34 density functionals (including Minnesota M05-M08 families) and wave function methods (MP2, QCISD).

Main Results:

  • The multilevel BMC-CCSD method was identified as highly accurate for the benchmark reactions.
  • The MC3BB, MC3MPW, M08-HX, and M06-2X functionals demonstrated superior performance among tested density functionals.
  • M08-HX exhibited excellent performance across all TSG48 subsets with lower computational cost compared to doubly hybrid functionals.
  • M08-HX and MC3BB significantly outperformed B2PLYP, MP2, and B3LYP in accuracy for transition state internuclear distances.

Conclusions:

  • The TSG48 database provides a valuable resource for computational chemistry.
  • M08-HX is recommended as a highly accurate and cost-effective functional for transition state geometry predictions.
  • The study highlights the importance of method selection for reliable transition state calculations.