Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles-Reference-Cited by-同舟云学术

Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

Published:2014-05-12 Issue:20 Volume:114 Page:1350-1363
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Casasnovas Rodrigo¹,Ortega-Castro Joaquin¹,Frau Juan¹,Donoso Josefa¹,Muñoz Francisco¹

Affiliation:

1. Departament de Química; Institut Universitari d'Investigació en Ciències de la Salut (IUNICS), Universitat de les Illes Balears; 07122 Palma de Mallorca Spain

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference67 articles.

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4. W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range

5. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

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