Collect. Czech. Chem. Commun. 2008, 73, 1340-1356
https://doi.org/10.1135/cccc20081340

Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules

Katarína Mečiarováa, Laurent Cantrelb and Ivan Černušáka,*

a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-842 15 Bratislava, Slovakia
b Institute de Radioprotection et de Sureté Nucléaire, Direction de la Prévention des Accidents Majeurs, SEMIC, CEN Cadarache, F-13115 Saint Paul les Durance, France

Individual author index pages


Other CCCC articles of these authors

  • Ivan Černušák*, Jozef Federič, Pavel Jungwirth and Milan Uhlár
    Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study
    2011, Vol. 76, Issue 5, pp. 585–603 [Abstract]
  • Milan Uhlár and Ivan Černušák*
    Gas-Phase Clustering of NO+ with H2S and H2O
    2007, Vol. 72, Issue 8, pp. 1122–1138 [Abstract]
  • Ivan Černušák*, Martina Čukovičová, Alexandra A. Asiama, Susan K. Gregurick, Paul A. Hoover, Sarah C. Tsay and Joel F. Liebman*
    The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations
    2007, Vol. 72, Issue 2, pp. 269–277 [Abstract]
  • Miroslav Medveď*, Ivan Černušák, Stanislav Kedžuch and Jozef Noga
    Electric Properties of Cyanoborane Isomers
    2005, Vol. 70, Issue 8, pp. 1055–1081 [Abstract]
  • Ivan Černušák*, Susan K. Gregurick, Marjorie Roswell, Carol A. Deakyne, H. Donald Brooke Jenkins and Joel F. Liebman*
    Additivity of Absolute Entropies
    2004, Vol. 69, Issue 1, pp. 213–230 [Abstract]
  • Ivan Černušák, Vladimir Kellö* and Andrzej J. Sadlej
    Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA
    2003, Vol. 68, Issue 2, pp. 211–239 [Abstract]
  • Ivan Černušák*, Alena Zavažanová, Juraj Raab and Pavel Neogrády
    Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited
    2003, Vol. 68, Issue 1, pp. 75–88 [Abstract]
  • Ivan Černušák and Miroslav Urban
    Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations
    1988, Vol. 53, Issue 10, pp. 2239–2249 [Abstract]
  • Ivan Černušák and Miroslav Urban
    Monte Carlo calculations of solvent effect in the reaction F- + CH3F = F...CH3....F-
    1984, Vol. 49, Issue 8, pp. 1854–1868 [Abstract]
  • Ivan Černušák and Miroslav Urban
    Effect of hydration on hydrogen bond in Li+···H2O···OH-. Ab initio SCF calculations
    1978, Vol. 43, Issue 8, pp. 1956–1964 [Abstract]