The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?
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Title
The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?
Authors
Keywords
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Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 94, Issue 12, Pages 1133-1143
Publisher
Canadian Science Publishing
Online
2016-08-09
DOI
10.1139/cjc-2016-0290
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Note: Only part of the references are listed.- Dispersion-Corrected Mean-Field Electronic Structure Methods
- (2016) Stefan Grimme et al. CHEMICAL REVIEWS
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- (2015) Justin A. Conrad et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Pristine Graphene-Based Catalysis: Significant Reduction of the Inversion Barriers of Adsorbed and Confined Corannulene, Sumanene, and Dibenzo[a,g]corannulene
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- (2014) Amir Karton CHEMICAL PHYSICS LETTERS
- Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and Biselenophene
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- Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
- (2014) Lars Goerigk et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Photophysical and Electrochemical Characterization of a Helical Viologen, N,N′-Dimethyl-5,10-diaza[5]helicene
- (2014) Xiaoping Zhang et al. ORGANIC LETTERS
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- (2014) R. Peverati et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
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- (2014) M. V. Kuznetsova et al. RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
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- (2013) Stevan Armaković et al. CHEMICAL PHYSICS LETTERS
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- Bicorannulenyl: Stereochemistry of a C40H18Biaryl Composed of Two Chiral Bowls
- (2008) David Eisenberg et al. JOURNAL OF ORGANIC CHEMISTRY
- Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†
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- Double-Hybrid Functionals for Thermochemical Kinetics
- (2007) Alex Tarnopolsky et al. JOURNAL OF PHYSICAL CHEMISTRY A
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