(Q47206098)

11 January 2018

title

Improving the B3LYP bond energies by using the X1 method (English)

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11 January 2018

author name string

Jianming Wu

series ordinal

1

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11 January 2018

Xin Xu

series ordinal

2

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language of work or name

English

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publication date

1 October 2008

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11 January 2018

Journal of Chemical Physics

published in

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volume

129

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issue

16

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page(s)

164103

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Bond dissociation energies of organic molecules

cites work

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21 January 2018

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21 January 2018

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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

21 January 2018

1 reference

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

1 reference

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

21 January 2018

1 reference

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

21 January 2018

1 reference

Hydrocarbon bond dissociation enthalpies: from substituted aromatics to large polyaromatics.

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

General performance of density functionals

21 January 2018

1 reference

The X1 method for accurate and efficient prediction of heats of formation.

21 January 2018

1 reference

Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.

21 January 2018

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Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2998231

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11 January 2018

PubMed ID

19045243

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11 January 2018