Browsing Τμήμα Χημείας / Department of Chemistry by Author "Rauk, A."

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      Heats of formation from G2, G2(MP2), and G2(MP2,SVP) total energies 

      Nicolaïdes, Andrew N.; Rauk, A.; Glukhovtsev, M. N.; Radom, L. (1996)
      The translation of G2, G2(MP2), and G2(MP2,SVP) total energies to heats of formation via atomization and formation reaction procedures is evaluated. While both approaches give similar results, the former is shown to perform ...