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Assessment of long-range corrected functionals performance for transitions in organic dyes
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10.1063/1.2770700
/content/aip/journal/jcp/127/9/10.1063/1.2770700
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2770700

Figures

Image of FIG. 1.
FIG. 1.

Sketch of the compounds investigated: nitroso (left) and thioracrbonyl (right).

Image of FIG. 2.
FIG. 2.

Comparison between experimental and theoretical (nm) for the 34 dyes investigated. The theoretical values have been obtained through the SLR-LC-TPSS approach. The central line indicates the perfect theory/experiment agreement.

Tables

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Table I.

First transition (in nm) of nitroso derivatives (I). All values have been obtained with approach. The PBE0 values obtained for nonaryl derivatives are from Ref. 19. The theoretical estimate that is the closest to experiment is indicated in boldface for each dye.

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Table II.

First transition (in nm) of thiocarbonyls (II). All values have been obtained with approach. PBE0 values are from Ref. 20. See Table I for more details.

Generic image for table
Table III.

Statistical analysis for the of Tables I and II. MSE, MAE, and RMS stand for mean signed error (experiment-theory), mean absolute error, and residual mean square error, respectively. LND (LPD) is the largest negative (positive) deviation. All values are in nm.

Generic image for table
Table IV.

Correlation coefficient obtained by a standard least-squares linear fitting procedure. The MAE, RMS, LND, and LPD obtained after statistical correlation are given in nm.

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/content/aip/journal/jcp/127/9/10.1063/1.2770700
2007-09-04
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2770700
10.1063/1.2770700
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