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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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10.1063/1.2370993
/content/aip/journal/jcp/125/19/10.1063/1.2370993
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2370993
View: Tables

Tables

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Table I.

Optimized parameters in the M06-L Methods.

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Table II.

Tested density functionals.

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Table III.

Mean errorsa [kcal/mol for ionization potentials (IPs), electron affinities (EAs), proton affinities (PAs), and kcal/mol per bond for atomization energies (AEs)].

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Table IV.

Mean errors for thermochemical kinetics. (The QCISD/MG3 geometries and MG3S basis set are used for calculations in this table.)

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Table V.

Mean errors for noncovalent databases (kcal/mol). (The MG3S basis set is used for calculations in this table.)

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Table VI.

Mean errors for the S22 noncovalent database of biological importance.

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Table VII.

MUE (kcal/mol) for the , , and databases. (The TZQ basis set is employed for the and databases. The QZVP basis set is employed for the basis set.)

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Table VIII.

Alkyl bond dissociation energies (, kcal/mol). [The geometries are used in all calculations in this table. All DFT calculations in this table use the basis set.]

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Table IX.

Results for systems. [The MG3S basis set and geometries are employed.]

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Table X.

Metal atom excitation energy (kcal/mol). [All calculated excitation energies are for the lowest excited state and include the relativistic contribution. The aug-cc-pVQZ basis sets are employed for Be, Mg, and Cu. The basis set for Pd is taken form Quintal (Ref. 94). The QZVP (Ref. 91) basis set is employed for Mn.]

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Table XI.

Overall results.

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Table XII.

Performance for the prediction of bond lengths (Å) in the MGBL19 and MLBL13/05 databases. (The MG35 basis set is employed for all functionals in this table.)

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Table XIII.

Performance for the prediction of harmonic frequencies .(The MG3S basis set is employed for all functionals in this table. Although all values are rounded to the nearest integer in this table, mean errors were computed from unrounded data.)

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Table XIV.

Comparison to a fifth-rung functional.

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/content/aip/journal/jcp/125/19/10.1063/1.2370993
2006-11-15
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2370993
10.1063/1.2370993
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