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Study on the nature of interaction of furan with various hydrides
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10.1063/1.2755677
/content/aip/journal/jcp/127/17/10.1063/1.2755677
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2755677

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Optimized geometries of the two-type complexes between furan and . Point is the center of geometry of furan ring.

Image of FIG. 2.
FIG. 2.

(Color online) Bar plots of SAPT interaction energy components (, , and ) for the -type and -type complexes.

Tables

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Table I.

Geometric parameters and harmonic stretching vibrational frequencies for -type furan- complexes optimized at the MP2/aug-cc-pVDZ level.

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Table II.

Geometric parameters and harmonic stretching vibrational frequencies for -type furan- complexes optimized at the MP2/aug-cc-pVDZ level.

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Table III.

Interaction energies without and with BSSE correction, BSSE, ZPVE, and interaction energies for both BSSE and ZPE . All energies are in kcal/mol, is determined from the difference between MP2 and HF binding energies (not corrected), is intermolecular distances, and is the dipole moment in De.

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Table IV.

Natural bond orbital analysis at the MP2/aug-cc-pVDZ level ( in kcal/mol, in hartree, and in a.u.). Data in the parentheses are the occupancy of corresponding NBO of isolated molecule. is charge transfer.

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Table V.

SAPT decomposition of the interaction energy of the -type complexes obtained at the SAPT2/aug-cc-pVDZ level (MP2/aug-cc-pVDZ counterpoise-corrected binding energies).

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Table VI.

SAPT decomposition of the interaction energy of the -type complexes obtained at the SAPT2/aug-cc-pVDZ level (MP2/aug-cc-pVDZ counterpoise-corrected binding energies).

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/content/aip/journal/jcp/127/17/10.1063/1.2755677
2007-11-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study on the nature of interaction of furan with various hydrides
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2755677
10.1063/1.2755677
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