The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Abstract
Two hybrid density functionals that include a second-order perturbation correction for non-local correlation effects are tested for the full G3/05 test set. Very large AO basis sets including core-polarization/correlation functions have been employed that yield for the first time results quite close to the basis set limit for this set. The B2-PLYP functional and the new mPW2-PLYP approach with a modified exchange part give by far the lowest MAD over the whole G3/05 set ever reported for a DFT method (2.5 and 2.1 kcal mol(-1), respectively). The big improvement compared to common density functionals is further demonstrated by the reduction of the maximum and minimum errors (outliers) and by much smaller errors for complicated molecular systems.
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Cites
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Cited by
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
A thermodynamic atlas of carbon redox chemical space
(2018) · doi:10.1101/245811 · Cited by 4
Metadata
- Authors
- Schwabe, T., & Grimme, S.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2006
- Volume
- 8
- Issue
- 38
- Pages
- 4398
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2027568006
- Cited by
- 608
- References
- 29
- FWCI
- 13.53
- Type
- journal article
- Language
- en
- Open access
- closed
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