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Vertical detachment energies of anionic thymidine: Microhydration effects
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10.1063/1.3488105
/content/aip/journal/jcp/133/14/10.1063/1.3488105
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3488105

Figures

Image of FIG. 1.
FIG. 1.

Molecular structures of thymidine with bond lengths in angstrom (black for the x-ray crystal structure in Ref. 64, red/italic for the optimized neutral structure, and green/bold for the optimized anion structure).

Image of FIG. 2.
FIG. 2.

Molecular structures of thymidine monohydrate anions, optimized at the level of theory, with intermolecular distances in angstrom.

Image of FIG. 3.
FIG. 3.

Molecular structures of thymine monohydrate anions, optimized at the level of theory, with intermolecular distances in angstrom.

Tables

Generic image for table
Table I.

Relative energies (, ), VDEs (electron volts), and intermolecular contacts for 14 thymidine monohydrate structures, optimized at the level of theory (ZPVE-corrected values in parentheses).

Generic image for table
Table II.

Relative energies (, ), VDEs (electron volts), and intermolecular contacts for thymine monohydrate anions, optimized at the level of theory (ZPVE-corrected values in parentheses) (Ref. 29).

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/content/aip/journal/jcp/133/14/10.1063/1.3488105
2010-10-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vertical detachment energies of anionic thymidine: Microhydration effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3488105
10.1063/1.3488105
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