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Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method
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10.1063/1.3526956
/content/aip/journal/jcp/134/3/10.1063/1.3526956
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3526956

Figures

Image of FIG. 1.
FIG. 1.

CCSD(T)-F12b/VQZ-F12 optimized geometries. From left to right, top to bottom: CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.

Tables

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Table I.

Optimized geometric parameters (in angstrom and degrees) of N2, CO, CO2, H2O, and NH3.

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Table II.

CCSD(T) intermolecular distances (in angstrom) for CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.a

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Table III.

CCSD(T)-F12 intermolecular distances (in angstrom) for CO–Ar, CO–N, CO–CO, CO–HO, and CO–NH.a

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Table IV.

Calculated and experimental intermolecular distances (in angstrom) for CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.a

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Table V.

CCSD(T) interaction energies (in kcal mol) for CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.a

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Table VI.

CCSD(T)-F12 interaction energies (in kcal mol) for CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.a

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Table VII.

CCSD(T) and CCSD(T)-F12 ZPVE corrections (in kcal mol) for CO2–Ar, CO2–N2, CO2–CO, CO2–H2O, and CO2–NH3.a

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/content/aip/journal/jcp/134/3/10.1063/1.3526956
2011-01-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3526956
10.1063/1.3526956
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