Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”

Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”

These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and energetic data for Gaussian16-calculated structures.

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Roytman, Vladislav A., Singleton, Daniel A.
Format: Dataset
Sprache:eng
Schlagworte:
carbocation solvent dynamics
Chemistry
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Beschreibung
Zusammenfassung:These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and energetic data for Gaussian16-calculated structures.
DOI:10.7910/dvn/tqzr7e