Meta‐analysis of uniform scaling factors for harmonic frequency calculations

Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics

(2021) Sebastian Spicher et al.   Journal of Chemical Theory and Computation

First-principles calculations of the electronic, vibrational, and thermodynamic properties of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

(2021) Wen-Shuo Yuan et al.   CHEMICAL PHYSICS

Structure of Condensed Phase Peptides: Insights from Vibrational Circular Dichroism and Raman Optical Activity Techniques

(2020) Timothy A. Keiderling   CHEMICAL REVIEWS

Molecular Structure and Modeling of Water–Air and Ice–Air Interfaces Monitored by Sum-Frequency Generation

(2020) Fujie Tang et al.   CHEMICAL REVIEWS

Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites

(2020) Saswata Dasgupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals

(2020) Ryan C. Fortenberry et al.   ACCOUNTS OF CHEMICAL RESEARCH

Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

(2020) Riccardo Conte et al.   JOURNAL OF CHEMICAL PHYSICS

Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods

(2020) Yener Ünal et al.   VIBRATIONAL SPECTROSCOPY

Probing cellulose structures with vibrational spectroscopy

(2019) Mohamadamin Makarem et al.   CELLULOSE

Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

(2019) James Kubicki et al.   Minerals

Recent Advances in Molecular Spectroscopy of Electronic and Vibrational Transitions in Condensed Phase and Its Application to Chemistry

(2019) Yukihiro Ozaki   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

(2019) Cristina Puzzarini et al.   CHEMICAL REVIEWS

A never-ending story in the sky: The secrets of chemical evolution

(2019) Cristina Puzzarini et al.   Physics of Life Reviews

Electronic properties and vibrational spectra of (NH4)2M″(SO4)2·6H2O (M = Ni, Cu) Tutton's salt: DFT and experimental study

(2019) Santunu Ghosh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Understanding H2 Formation on Hydroxylated Pyroxene Nanoclusters: Ab Initio Study of the Reaction Energetics and Kinetics

(2019) Boutheïna Kerkeni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking DFT-D Dispersion Corrections for Anharmonic Vibrational Frequencies and Harmonic Scaling Factors

(2019) Magnus W. D. Hanson-Heine   JOURNAL OF PHYSICAL CHEMISTRY A

Sterically induced distortions of nickel(II) porphyrins – Comprehensive investigation by DFT calculations and resonance Raman spectroscopy

(2018) Julian Schindler et al.   COORDINATION CHEMISTRY REVIEWS

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

(2018) Diptarka Hait et al.   Journal of Chemical Theory and Computation

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

(2018) M. Alcolea Palafox et al.   JOURNAL OF MOLECULAR STRUCTURE

Bending Vibrational Levels in the Electronic Spectra of Small Radicals

(2018) Yen-Chu Hsu   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine

(2018) M. Alcolea Palafox et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Use of Low-Cost Quantum Chemistry Procedures for Geometry Optimization and Vibrational Frequency Calculations: Determination of Frequency Scale Factors and Application to Reactions of Large Systems

(2017) Bun Chan   Journal of Chemical Theory and Computation

Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets

(2017) D. O. Kashinski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Terahertz spectra of DNA nucleobase crystals: A joint experimental and computational study

(2017) Fang Wang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

(2016) Bun Chan et al.   Journal of Chemical Theory and Computation

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

(2016) Bun Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational scaling factors for transition metal carbonyls

(2015) M.K. Assefa et al.   CHEMICAL PHYSICS LETTERS

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms

(2015) Haoyu Yu et al.   Journal of Chemical Theory and Computation

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

(2014) Daniel H. Friese et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

(2013) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

(2012) Peter R. Tentscher et al.   Journal of Chemical Theory and Computation

Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

(2012) Marie L. Laury et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS+, HSCO+, and Isotopologues via Quartic Force Fields

(2012) Ryan C. Fortenberry et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic orbital basis sets

(2012) Frank Jensen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies

(2011) Dominik Domin et al.   CHEMPHYSCHEM

Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

(2011) Marie L. Laury et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Anharmonic Vibrational Modes of Nucleic Acid Bases Revealed by 2D IR Spectroscopy

(2011) Chunte Sam Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular orbital studies of vibrational frequencies

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

(2010) Filipe Teixeira et al.   JOURNAL OF CHEMICAL PHYSICS

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

The role of exchange in systematic DFT errors for some organic reactions

(2009) David R. B. Brittain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions

(2008) Anibal Sierraalta et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies

(2008) S.G. Andrade et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for CnH2n+2wheren= 2 → 4

(2008) Jorge Aguilera-Iparraguirre et al.   JOURNAL OF PHYSICAL CHEMISTRY A