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High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
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10.1063/1.2206789
/content/aip/journal/jcp/125/6/10.1063/1.2206789
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2206789

Figures

Image of FIG. 1.
FIG. 1.

Errors in the enthalpies of formation for HEAT and HEAT345-Q in (Table I).

Image of FIG. 2.
FIG. 2.

Errors in the enthalpies of formation for HEAT345-Q, HEAT345-QP, and HEAT345-(Q) in (Table II).

Tables

Generic image for table
Table I.

Enthalpies of formation (at , in , as calculated from atomization energies using the current ATcT value for the carbon and fluorine atoms, see text) according to the original and an improved HEAT protocol (columns 2 and 6) and contributions due to modest improvement discussed in the text.

Generic image for table
Table II.

Enthalpies of formation (, in , as calculated from atomization energies using the current ATcT value for the carbon and fluorine atoms) using different variants of the HEAT procedure. Boldface values differ by more than form the range spanned by the current ATcT estimates and corresponding uncertainties.

Generic image for table
Table III.

Statistical analysis of errors obtained with the methods defined in this paper, using the atomization energy approach. Values are given in . MAE: mean absolute error; MSE: mean signed error; rms: root-mean-square error; MER: maximum error. The rows are ordered by the relative cost of the various methods.

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/content/aip/journal/jcp/125/6/10.1063/1.2206789
2006-08-10
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2206789
10.1063/1.2206789
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