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There are 3839 results for: content related to: Benchmarking the Lithium–Thiophene Complex

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    The MP2-F12 method in the TURBOMOLE program package

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2492–2513, Rafał A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper and David P. Tew

    Article first published online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  2. Ab Initio Theory for Accurate Spectroscopic Constants and Molecular Properties

    Standard Article

    Handbook of High-resolution Spectroscopy

    David P. Tew, Wim Klopper, Rafał A. Bachorz and Christof Hättig

    Published Online : 15 SEP 2011, DOI: 10.1002/9780470749593.hrs007

  3. Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?

    Chemistry - A European Journal

    Volume 19, Issue 47, November 18, 2013, Pages: 15941–15954, Shiblee R. Barua, Prof. Wesley D. Allen, Prof. Elfi Kraka, Paul Jerabek, Rebecca Sure and Prof. Gernot Frenking

    Article first published online : 7 OCT 2013, DOI: 10.1002/chem.201302181

  4. Basis Sets: Correlation Consistent Sets

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    Encyclopedia of Computational Chemistry

    Thom H. Dunning, Kirk A. Peterson and David E. Woon

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cca053

  5. A high-accuracy theoretical study of the CHnP Systems n = 1–3

    Journal of Computational Chemistry

    Volume 34, Issue 23, 5 September 2013, Pages: 2020–2031, Ringo Rey-Villaverde, Hubert Cybulski, Jesús R. Flores and Berta Fernández

    Article first published online : 26 JUN 2013, DOI: 10.1002/jcc.23357

  6. Protonated Digermane, Distannane, and Diplumbane: Can They Be Made in the Laboratory?

    European Journal of Inorganic Chemistry

    Volume 2014, Issue 29, October 2014, Pages: 5015–5020, Yundong Guo, Yanjun Hao, Hui Wang, Yaoming Xie and Henry F. Schaefer III

    Article first published online : 20 AUG 2014, DOI: 10.1002/ejic.201402510

  7. Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

    International Journal of Quantum Chemistry

    Volume 76, Issue 2, 2000, Pages: 205–221, Tanja Van Mourik and Thom H. Dunning Jr.

    Article first published online : 7 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.0.CO;2-C

  8. Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1485–1502, H. Lee Woodcock III, Milan Hodošček, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III and Bernard R. Brooks

    Article first published online : 2 MAR 2007, DOI: 10.1002/jcc.20587

  9. New accurate benchmark energies for large water clusters: DFT is better than expected

    Journal of Computational Chemistry

    Volume 35, Issue 8, 30 March 2014, Pages: 634–643, Tony Anacker and Joachim Friedrich

    Article first published online : 30 JAN 2014, DOI: 10.1002/jcc.23539

  10. Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules

    International Journal of Quantum Chemistry

    Volume 80, Issue 3, 2000, Pages: 439–453, Pablo A. Denis and Oscar N. Ventura

    Article first published online : 18 SEP 2000, DOI: 10.1002/1097-461X(2000)80:3<439::AID-QUA14>3.0.CO;2-O

  11. Comparative study on formamide–water complex

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1994–2003, M. Nagaraju and G. Narahari Sastry

    Article first published online : 3 NOV 2009, DOI: 10.1002/qua.22368

  12. Theoretical modeling of the peroxide stretch in H2O2, F2O2, and Fe2O4

    International Journal of Quantum Chemistry

    Volume 105, Issue 6, 2005, Pages: 740–749, Daniel E. Bacelo and R. C. Binning Jr.

    Article first published online : 20 MAY 2005, DOI: 10.1002/qua.20657

  13. Tetragermacyclobutadiene: Energetically Disfavored with Respect to Its Structural Isomers

    Chemistry - A European Journal

    Volume 19, Issue 23, June 3, 2013, Pages: 7487–7495, J. Wayne Mullinax, David S. Hollman and Prof. Henry F. Schaefer III

    Article first published online : 9 APR 2013, DOI: 10.1002/chem.201203481

  14. Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Na2OH and K2OH

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1542–1549, Artur Gertych and Jacek Koput

    Article first published online : 30 OCT 2009, DOI: 10.1002/jcc.21441

  15. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1519–1527, Joshua A. Plumley and J. J. Dannenberg

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21729

  16. Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1671–1679, Yao-Yuan Chuang and Sheng-Min Chen

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21745

  17. Spectroscopy of the Simplest Criegee Intermediate CH2OO: Simulation of the First Bands in Its Electronic and Photoelectron Spectra

    Chemistry - A European Journal

    Volume 18, Issue 39, September 24, 2012, Pages: 12411–12423, Dr. Edmond P. F. Lee, Dr. Daniel K. W. Mok, Prof. Dudley E. Shallcross, Prof. Carl J. Percival, Dr. David L. Osborn, Prof. Craig A. Taatjes and Prof. John M. Dyke

    Article first published online : 21 AUG 2012, DOI: 10.1002/chem.201200848

  18. Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsClmath image employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1648–1660, Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau and John M. Dyke

    Article first published online : 15 FEB 2011, DOI: 10.1002/jcc.21743

  19. Benchmark Studies on Small Molecules

    Standard Article

    Encyclopedia of Computational Chemistry

    Jan M. L. Martin

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cba001

  20. Accuracy of density fitting in calculation of two-electron repulsion integrals in periodic systems

    International Journal of Quantum Chemistry

    Volume 107, Issue 11, 2007, Pages: 2158–2168, Matúš Milko, Jozef Noga and Štefan Varga

    Article first published online : 7 MAY 2007, DOI: 10.1002/qua.21401