Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme (Q46686509)

24 December 2017

title

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme (English)

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24 December 2017

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Pavel Soldán

3

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Petr Nachtigall

object named as

Petr Nachtigall

series ordinal

4

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author name string

Ota Bludský

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1

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24 December 2017

Miroslav Rubes

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2

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24 December 2017

language of work or name

English

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publication date

1 March 2008

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24 December 2017

Journal of Chemical Physics

published in

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24 December 2017

volume

128

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24 December 2017

issue

11

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24 December 2017

page(s)

114102

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24 December 2017

An experimental value for the B(1u) C-H stretch mode in benzene.

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Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

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C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation

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Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems

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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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Density-functional exchange-energy approximation with correct asymptotic behavior

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

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Generalized Gradient Approximation Made Simple

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

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Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

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Potential Energy Surface for the Benzene Dimer. Results ofab InitioCCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced

21 January 2018

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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

21 January 2018

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Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies

21 January 2018

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Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes

21 January 2018

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2890968

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24 December 2017

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24 December 2017