Tracing the entropy along a reactive pathway: The energy as a generalized reaction coordinate

Journal of Chemical Theory and Computation

Volumn 5, Issue 9, 2009, Pages 2193-2196

  Michel, Carine ^a   Laio, Alessandro ^b   Milet, Anne ^b,c  

^a Centre National de la Recherche Scientifique   (France)

^b SISSA   (Italy)

^c INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 73349099724     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct900177h     Document Type: Letter

References (19)

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17. 3 and by a density cutoff of 500 Ry for the larger grid.
18. 0.
19. Within the usual approximations framework, a calculation at the BLYP/6-311+g(3df,3pd) level gives an entropy increase of 21 cal/mol/K at 100 K.