Search Results

There are 38589 results for: content related to: Basis set dependence of ab-initio calculated vibration frequencies

  1. SCF Deformation densities and electrostatic potentials of purines and pyrimidines

    International Journal of Quantum Chemistry

    Volume 33, Issue 2, February 1988, Pages: 127–158, M. Eisenstein

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560330206

  2. Isomeric structures of protonated ozone: A theoretical study

    Journal of Computational Chemistry

    Volume 1, Issue 1, Spring 1980, Pages: 94–98, Michael Kausch and Paul Von Ragué Schleyer

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540010113

  3. Static deformation densities for cytosine and adenine

    Acta Crystallographica Section B

    Volume 44, Issue 4, August 1988, Pages: 412–426, M. Eisenstein

    DOI: 10.1107/S0108768188002356

  4. Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction

    Journal of Computational Chemistry

    Volume 11, Issue 4, May 1990, Pages: 416–430, F. J. Luque, F. Illas and M. Orozco

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540110403

  5. Determination and characterization of a transition structure for water–formaldehyde addition

    Journal of Computational Chemistry

    Volume 4, Issue 4, Winter 1983, Pages: 524–541, Dale Spangler, Ian Henderson Williams and Gerald M. Maggiora

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540040411

  6. Theoretical calculations

    Enols (1990)

    Zvi Rappoport, Pages: 1–74, 2010

    Published Online : 16 JAN 2010, DOI: 10.1002/9780470772294.ch1

  7. Theoretical study of the relative stabilities of H+(X)2 and H+(X)3 conformers and their clustering energies: X [DOUBLE BOND] CO and N2

    Journal of Computational Chemistry

    Volume 6, Issue 2, April 1985, Pages: 116–121, Shigeru Ikuta

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540060206

  8. Geometry, basis set, and correlation energy dependence of computed protonation energies of imino bases

    Journal of Computational Chemistry

    Volume 5, Issue 4, August 1984, Pages: 381–386, Janet E. Del Bene

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540050416

  9. Ab initio study of the proton affinity of a number of ortho-substituted pyridines

    Journal of Computational Chemistry

    Volume 10, Issue 3, April/May 1989, Pages: 346–357, J. M. L. Martin, J. P. François and R. Gijbels

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540100308

  10. Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study

    Israel Journal of Chemistry

    Volume 20, Issue 1-2, 1980, Pages: 43–50, Yitzhak Apeloig, Timothy Clark, Alexander J. Kos, Eluvathingal D. Jemmis and Paul V. R. Schleyer

    Version of Record online : 20 NOV 2013, DOI: 10.1002/ijch.198000051

  11. The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence

    International Journal of Quantum Chemistry

    Volume 32, Issue 2, August 1987, Pages: 227–248, Giuliano Alagona, Caterina Ghio, Roberto Cammi and Jacopo Tomasi

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560320207

  12. Substituent effects in second-row molecules: Basis set performance in calculations of normal valency phosphorus and sulfur compounds

    Journal of Computational Chemistry

    Volume 5, Issue 6, December 1984, Pages: 612–628, Eric Magnusson

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540050616

  13. The effect of “full” and “limited” counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers

    International Journal of Quantum Chemistry

    Volume 32, Issue 2, August 1987, Pages: 207–226, Giuliano Alagona, Caterina Ghio, Roberto Cammi and Jacopo Tomasi

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560320206

  14. Performance of the elongation method with larger basis sets

    International Journal of Quantum Chemistry

    Volume 74, Issue 1, 1999, Pages: 35–47, Gerd Räther, Yuriko Aoki and Akira Imamura

    Version of Record online : 1 JUN 1999, DOI: 10.1002/(SICI)1097-461X(1999)74:1<35::AID-QUA4>3.0.CO;2-T

  15. A theoretical study of torsional flexibility in the active site of aspartic proteinases: Implications for catalysis

    Proteins: Structure, Function, and Bioinformatics

    Volume 24, Issue 3, March 1996, Pages: 322–334, Allan Beveridge

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-0134(199603)24:3<322::AID-PROT5>3.0.CO;2-I

  16. Basis set dependence, precision, and accuracy of full ab initio gradient optimizations of molecular structures of nonstrained hydrocarbons. I. CC bond lengths

    Journal of Computational Chemistry

    Volume 10, Issue 3, April/May 1989, Pages: 329–343, Günter Häfelinger, Claus Ulrich Regelmann, Tadeusz Marek Krygowski and Krzysztof Wozniak

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540100306

  17. Quantitative comparison of molecular electrostatic potential distributions from several semiempirical and ab initio wave functions

    Journal of Computational Chemistry

    Volume 14, Issue 8, August 1993, Pages: 922–927, Jesús Rodríguez, Francesc Manaut and Ferran Sanz

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540140807

  18. Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen-bonded paris

    International Journal of Quantum Chemistry

    Volume 32, Issue S14, 14 March 1987, Pages: 85–103, Magdalena Dory, Joseph Delhalle, Joseph G. Fripiat and Jean-Marie Andre

    Version of Record online : 16 APR 2008, DOI: 10.1002/qua.560320813

  19. Deuterium fractionation factors for carbon–hydrogen bonds: Calculations using scaled quantum-mechanical force constants

    Journal of Physical Organic Chemistry

    Volume 3, Issue 3, March 1990, Pages: 181–189, Ian H. Williams

    Version of Record online : 12 OCT 2004, DOI: 10.1002/poc.610030307

  20. Study of Superelectrophiles

    Superelectrophiles and Their Chemistry

    George A. Olah, Douglas A. Klumpp, Pages: 17–80, 2007

    Published Online : 11 APR 2007, DOI: 10.1002/9780470185124.ch2