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Heat of formation of the radical from accurate quantum chemical calculations
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10.1063/1.2973637
/content/aip/journal/jcp/129/11/10.1063/1.2973637
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2973637

Figures

Image of FIG. 1.
FIG. 1.

-optimized geometry of the radical. For bond distances and angles, see Table I.

Tables

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Table I.

Equilibrium geometry of the radical. Bond lengths in pm and bond and torsion angles in degrees.

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Table II.

One-body and counterpoise-corrected two-body contributions to the electronic energy of the reaction (in kJ/mol).

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Table III.

Electronic contribution to the reaction energy of the reaction (in kJ/mol).

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Table IV.

Relativistic corrections (in kJ/mol) to the reaction energy of the reaction .

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Table V.

Anharmonic vibrational frequencies in , obtained from harmonic frequencies supplemented with anharmonic corrections.

Generic image for table
Table VI.

Thermal contributions (in kJ/mol) to the energy and enthalpy at 298.15 K.

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/content/aip/journal/jcp/129/11/10.1063/1.2973637
2008-09-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Heat of formation of the HOSO2 radical from accurate quantum chemical calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2973637
10.1063/1.2973637
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