Analyzer · Sparsifire

Analyze how specific documents activate the features of the SAE. Select a dataset, a run and a document to begin.

Dataset

SAE Model

Document

Active Features

1504

MIN ACTIVATION

0.0

Details List

#1180 Feature 1180

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#1289 Feature 1289

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#2824 Feature 2824

#1302 Sensing and Detection Technologies

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#1173 Feature 1173

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#1300 Feature 1300

#645 Feature 645

#2960 Feature 2960

#561 Feature 561

#351 Nanomaterial Synthesis and Properties

#2410 Feature 2410

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#404 Interactions and Mechanisms

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#635 Feature 635

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#2159 Feature 2159

#2507 Feature 2507

#945 Feature 945

#2286 Feature 2286

#708 Drug Resistance Mechanisms in Cancer

#1112 Feature 1112

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#23 Neuronal Circuitry and Cellular Processes

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#1311 Molecular Mechanisms and Biological Processes

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#2137 Feature 2137

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#2007 Developmental Disparities & Intervention

#1801 Feature 1801

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#2112 Feature 2112

#2171 Molecular and Cellular Biological Processes

#1085 Feature 1085

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Document Content

On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.
We present an analysis on the behavior of the TD-DFT approach in the determination of excited-state structures with particular attention to single and double bonds. The analysis is based on a direct comparison with the highly correlated CASPT2 ab initio approach. Six DFT exchange-correlation functionals differing in the Hartree-Fock exchange percentage and the type of correlation functional are considered and applied to the study of seven prototype organic molecules characterized by two families of excitations (acrolein, acetone, diazomethane, and propanoic acid anion for n-π* and cis-1,3-butadiene, trans-1,3-butadiene, and pyrrole for π-π*), and three protonated Schiff bases, used as model chromophores for 11-cis retinal. Our analysis allows pinpointing specific correlations between accuracy of the various functionals and category of excitation and/or type of chemical bond involved in the corresponding geometry relaxation. We confirm the role of the long-range correction of the potential to obtain a balanced description of excitation energies and excited-state structures, but we also point out that, for a small system, B3LYP and PBE0 also give results close to CASPT2.

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