DOI: 10.1002/cphc.201200094. Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

10.1002/cphc.201200094

Crossref journal-article

Wiley

ChemPhysChem (311)

Bibliography

Grimme, S. (2012). Comment on: âOn the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactionsâ by H. Jacobsen and L. Cavallo. ChemPhysChem, 13(6), 1407â1409. Portico.

Authors 1

Stefan Grimme (first)

References 42 Referenced 42

10.1002/cphc.201100705
10.1063/1.3382344
10.1021/cr9904009
10.1007/s00214-007-0310-x
10.1021/ct100466k
10.1002/cphc.201100127
10.1021/ja905617g
10.1021/ic9024662
10.1039/c1dt10867k
10.1002/ange.201103615
10.1002/anie.201103615
10.1039/c1cp20834a
10.1039/c0cp02784g
10.1039/P29930000799
10.1021/j100007a062
10.1002/aic.690480220
F. Eckert A. Klamt COSMOtherm Version C2.1 Release 01.11; COSMOlogic GmbH & Co. KG Leverkusen Germany 2010.
10.1021/jp0539223
10.1021/om049521b
10.1039/c003951a
10.1002/jcc.21759
10.1016/0009-2614(89)85118-8
TURBOMOLE 6.3 R. Ahlrichs M. K. Armbruster M. Bär H.‐P. Baron R. Bauernschmitt N. Crawford P. Deglmann M. Ehrig K. Eichkorn S. Elliott F. Furche F. Haase M. Häser C. Hättig A. Hellweg H. Horn C. Huber U. Huniar M. Kattannek C. Kölmel M. Kollwitz K. May P. Nava C. Ochsenfeld H. Öhm H. Patzelt D. Rappoport O. Rubner A. Schäfer U. Schneider M. Sierka O. Treutler B. Unterreiner M. von Arnim F. Weigend P. Weis H. Weiss Universität Karlsruhe 2012. See also: http://www.turbomole.com.
F. Neese ORCA—an ab initio density functional and semiempirical program package Ver. 2.9 (Rev 0) Max Planck Institute for Bioinorganic Chemistry Germany 2011.
10.1016/0009-2614(95)00621-A
10.1002/jcc.10318
10.1103/PhysRevLett.91.146401
10.1103/PhysRevB.33.8822
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10.1039/b508541a
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10.1063/1.1305880
10.1103/PhysRevLett.77.3865
10.1021/jp050536c
10.1039/c0cp02984j
10.1063/1.3521275
10.1021/ct200644w
We also tested the contribution of three‐body (Axilrod‐Teller) dispersion terms as described in the original DFT‐D3 work but found only small (improving) effects between 0.4 and 1.1 kcal mol−1for the considered exchange reactions.
The RMS error with respect to the experimental data for a large set of compounds (1146) for ΔHsolv(water) is 1.3 kcal mol−1(about 50 % larger than for ΔGsolv). A. Klamt personal communication.
10.1021/ar800019z
10.1021/ar900004j
10.1002/cphc.201100521

Dates

Type	When
Created	13 years, 5 months ago (March 20, 2012, 11:56 a.m.)
Deposited	1 year, 9 months ago (Oct. 31, 2023, 12:46 p.m.)
Indexed	1 year, 1 month ago (June 30, 2024, 7:49 a.m.)
Issued	13 years, 5 months ago (March 20, 2012)
Published	13 years, 5 months ago (March 20, 2012)
Published Online	13 years, 5 months ago (March 20, 2012)
Published Print	13 years, 3 months ago (April 23, 2012)

Funders 0

None

BibTeX

@article{Grimme_2012, title={Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo}, volume={13}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.201200094}, DOI={10.1002/cphc.201200094}, number={6}, journal={ChemPhysChem}, publisher={Wiley}, author={Grimme, Stefan}, year={2012}, month=mar, pages={1407–1409} }

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