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Theoretical thermochemistry

Quantum-Chemical Methods for Accurate Theoretical Thermochemistry... [Pg.67]

The concomitant advances in theoretical methodologies and algorithms have also played a vital role in increasing computational capabilities for theoretical thermochemistry. These advances include (1) new methods for accurate treatment of electron correlation in molecules and atoms such as coupled cluster and quadratic configuration interaction methods, (2) new basis sets such as the correlation consistent basis sets, and (3) development of model chemistry ... [Pg.148]

G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry... [Pg.785]

G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry 793 extensions is evaluated in a single step at the MP2 level as... [Pg.793]

Key words Quantum chemistry - Density functional theory - Theoretical thermochemistry... [Pg.203]

Theoretical thermochemistry of the l-buten-3-yn-l-yl radical and its chloro derivative s ... [Pg.376]

See other pages where Theoretical thermochemistry is mentioned: [Pg.161]    [Pg.163]    [Pg.165]    [Pg.167]    [Pg.169]    [Pg.171]    [Pg.173]    [Pg.175]    [Pg.177]    [Pg.179]    [Pg.181]    [Pg.183]    [Pg.185]    [Pg.187]    [Pg.189]    [Pg.191]    [Pg.193]    [Pg.195]    [Pg.197]    [Pg.9]    [Pg.355]    [Pg.84]    [Pg.84]    [Pg.149]    [Pg.202]    [Pg.185]    [Pg.55]    [Pg.65]   
See also in sourсe #XX -- [ Pg.148 ]



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