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There are 81981 results for: content related to: Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F

  1. Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations

    Journal of Computational Chemistry

    Volume 3, Issue 3, Autumn (Fall) 1982, Pages: 363–371, Günther W. Spitznagel, Timothy Clark, Jayaraman Chandrasekhar and Paul Von Ragué Schleyer

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540030311

  2. 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

  3. 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

  4. 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

  5. Theoretical studies of O2:(H2O)n clusters

    Journal of Computational Chemistry

    Volume 7, Issue 3, June 1986, Pages: 294–305, Larry A. Curtiss, Carlos A. Melendres, Alan E. Reed and Frank Weinhold

    Version of Record online : 1 SEP 2004, DOI: 10.1002/jcc.540070307

  6. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations

    Journal of Computational Chemistry

    Volume 26, Issue 11, August 2005, Pages: 1113–1130, Nohad Gresh, Jean-Philip Piquemal and Morris Krauss

    Version of Record online : 2 JUN 2005, DOI: 10.1002/jcc.20244

  7. Basis-Set dependence of exterior electron distributions of molecular orbitals

    International Journal of Quantum Chemistry

    Volume 29, Issue 4, April 1986, Pages: 677–688, Koichi Ohno and Toshimasa Ishida

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560290410

  8. Basis set dependence of ab-initio calculated vibration frequencies

    International Journal of Quantum Chemistry

    Volume 48, Issue S27, 13/20 March 1993, Pages: 331–341, Michaela Flock and Michael Ramek

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560480834

  9. The influence of basis sets on wave function tails

    International Journal of Quantum Chemistry

    Volume 35, Issue 2, February 1989, Pages: 257–266, Toshimasa Ishida and Koichi Ohno

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560350202

  10. Pair-excitation MCSCF treatment of small molecules in an optimized Slater–Transform–Preuss basis set

    International Journal of Quantum Chemistry

    Volume 32, Issue 5, November 1987, Pages: 551–562, O. F. Guner, D. D. Shillady, R. M. Ottenbrite, B. K. Rao and E. Yurtsever

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560320502

  11. Ab initio study of proton transfers including effects of electron correlation

    International Journal of Quantum Chemistry

    Volume 23, Issue 2, February 1983, Pages: 739–751, Steve Scheiner, Malgorzata M. Szczȩlśniak and Larry D. Bigham

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560230243

  12. 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

  13. Theoretical calculations

    Enols (1990)

    Zvi Rappoport, Pages: 1–74, 2010

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

  14. 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

  15. 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

  16. 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

  17. The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study

    Journal of Computational Chemistry

    Volume 17, Issue 3, February 1996, Pages: 338–349, Yanbo Ding and Karsten Krogh-Jespersen

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W

  18. A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals X[BOND]NH2, X[BOND]OH, and X[BOND]F and the anions X[BOND]NH and X[BOND]O

    Journal of Computational Chemistry

    Volume 1, Issue 2, Summer 1980, Pages: 118–128, Alan L. Hinde, Addy Pross and Leo Radom

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540010203

  19. 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

  20. Stationary points on the potential energy surface of O2HF and O2H2O

    Journal of Computational Chemistry

    Volume 10, Issue 1, January/February 1989, Pages: 55–62, Jesus P. Lopez

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540100106