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A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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10.1063/1.3008061
/content/aip/journal/jcp/129/20/10.1063/1.3008061
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3008061

Figures

Image of FIG. 1.
FIG. 1.

Variation in the frozen core CCSD(T) CBS estimates as function of the underlying basis sets for and . The error bars are taken to be ± half the spread in the values.

Image of FIG. 2.
FIG. 2.

Bond length convergence for as a function of basis set at the CCSD(T)(FC) level of theory.

Image of FIG. 3.
FIG. 3.

Growth of the DBOC to the atomization energies of the -alkanes (kcal/mol).

Image of FIG. 4.
FIG. 4.

Impact of tight functions on the dissociation energy and bond length of .

Image of FIG. 5.
FIG. 5.

Growth in the CCSDT(FC) corrections to the atomization energies of -alkanes as a function of the number of carbon atoms and the basis sets. The and cc-pVQZ data points were estimated by extrapolating the cc-pVDZ and cc-pVTZ energies with a formula.

Image of FIG. 6.
FIG. 6.

Growth of the total HO correction to the atomization energy for alkanes.

Image of FIG. 7.
FIG. 7.

Growth in the uncertainty of the CCSD(T)(FC) CBS limit atomization energy of alkanes as measured by half the spread in the CBS extrapolations.

Tables

Generic image for table
Table I.

CCSD(T)(FC) bond length convergence for , , and in their ground states.

Generic image for table
Table II.

Basis set specification for individual components. The largest basis set used for each component is listed under the appropriate column. Open shell CCSD(T) were performed with the R/UCCSD(T) method. Atomic asymptotes were described by symmetry-equivalent orbitals. Basis set designations: , , , , , , , , , , , , , , , , , .

Generic image for table
Table III.

CCSDTQ atomization energies, cf, and FCI corrections (kcal/mol) in small molecules (all open shell systems, including the atomic asymptotes, were based on ROHF wave functions).

Generic image for table
Table IV.

A comparison of theoretical and experimental harmonic frequencies .

Generic image for table
Table V.

Contributions to the ZPVE of small molecules (kcal/mol) (basis set notation follows the same pattern defined in Table I, i.e., -cc-pVDZ, etc.).

Generic image for table
Table VI.

Contributions to zero-point-inclusive atomization energies (kcal/mol).

Generic image for table
Table VII.

Best composite theoretical and experimental heats of formation at (kcal/mol). [ATcT values are often reported as zero-point inclusive atomization energies. For purposes of this paper they have been converted to values.]

Generic image for table
Table VIII.

Best composite theoretical and experimental molecular structures (Å and degrees) (for , indicates the center of the molecule).

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/content/aip/journal/jcp/129/20/10.1063/1.3008061
2008-11-25
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3008061
10.1063/1.3008061
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