The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
Open accessAbstract
The energy of interaction between molecules is commonly expressed in terms of four key components: electrostatic, polarization, dispersion, and exchange-repulsion. Using monomer wave functions to obtain accurate estimates of electrostatic, polarization, and repulsion energies along with Grimme's dispersion corrections, a series of energy models are derived by fitting to dispersion-corrected DFT energies for a large number of molecular pairs extracted from organic and inorganic molecular crystals. The best performing model reproduces B3LYP-D2/6-31G(d,p) counterpoise-corrected energies with a mean absolute deviation (MAD) of just over 1 kJ mol(-1) but in considerably less computation time. It also performs surprisingly well against benchmark CCSD(T)/CBS energies, with a MAD of 2.5 kJ mol(-1) for a combined data set including Hobza's X40, S22, A24, and S66 dimers. Two of these energy models, the most accurate and the fastest, are expected to find widespread application in investigations of molecular crystals.
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Cites
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Spackman, M. A., & Jayatilaka, D. (2009) · CrystEngComm · doi:10.1039/b818330a · Cited by 7,991
Self-citationA new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
Kitaura, K., & Morokuma, K. (1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100211 · Cited by 2,151
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
Grimme, S. (2012) · Chemistry – A European Journal · doi:10.1002/chem.201200497 · Cited by 2,111
Jurečka, P., Šponer, J., Černý, J., & Hobza, P. (2006) · Phys. Chem. Chem. Phys. · doi:10.1039/b600027d · Cited by 1,852
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct2002946 · Cited by 1,019
Energy decomposition analysis of covalent bonds and intermolecular interactions
Su, P., & Li, H. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3159673 · Cited by 993
DFT-D3 Study of Some Molecular Crystals
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Cited by
A Practical Guide to the Design of Molecular Crystals
Corpinot, M. K., & Bučar, D.-K. (2019) · Crystal Growth & Design · doi:10.1021/acs.cgd.8b00972 · Cited by 348
Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238
Metadata
- Authors
- Turner, M. J., Grabowsky, S., Jayatilaka, D., & Spackman, M. A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-11-26
- Volume
- 5
- Issue
- 24
- Pages
- 4249-4255
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2335172167
- Cited by
- 549
- References
- 25
- FWCI
- 6.49
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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