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Journal of Molecular Modeling

, Volume 17, Issue 11, pp 3025–3025 | Cite as

Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

  • Mikołaj M. Mikołajczyk
  • Robert Zaleśny
  • Żaneta Czyżnikowska
  • Petr Toman
  • Jerzy Leszczynski
  • Wojciech Bartkowiak
Open Access
Erratum

Erratum to: J Mol Model

DOI 10.1007/s00894-010-0865-7

The original version of this article unfortunately contained a mistake. The fifth to thirteenth line below Equation 11 at page 6 should be:

For the intermolecular distance 3.5 Å, the rotation angle 0 and lateral slide 1.5 Å (this is the structure similar to the crystal structure of the phthalocyanine) the charge-transfer integrals calculated with B3LYP and CAMB3LYP functional are -0.046 eV and -0.053 eV respectively. The charge carrier mobility values calculated from Eq. 11 for this two charge-transfer integrals are 0.32 cm2 /Vs and 0.43 cm2 /Vs.

Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • Mikołaj M. Mikołajczyk
    • 1
  • Robert Zaleśny
    • 1
    • 4
  • Żaneta Czyżnikowska
    • 1
    • 3
  • Petr Toman
    • 2
  • Jerzy Leszczynski
    • 4
  • Wojciech Bartkowiak
    • 1
  1. 1.Theoretical Chemistry Group, Institute of Physical and Theoretical ChemistryWroclaw University of TechnologyWrocławPoland
  2. 2.Institute of Macromolecular ChemistryAcademy of Sciences of the Czech RepublicPrague 6Czech Republic
  3. 3.Department of Inorganic Chemistry, Faculty of PharmacyWroclaw Medical UniversityWrocławPoland
  4. 4.Interdisciplinary Center for Nanotoxicity, Department of ChemistryJackson State UniversityJacksonUSA

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