Details
| Original language | English |
|---|---|
| Pages (from-to) | 4894-4901 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry A |
| Volume | 122 |
| Issue number | 21 |
| Early online date | 11 May 2018 |
| Publication status | Published - 31 May 2018 |
Abstract
In this work, we compare the results obtained with 89 computational methods for predicting noncovalent bond lengths in weakly bound complexes. Evaluations for the performance in noncovalent interaction energies and covalent bond lengths obtained from five other data sets are included. The overall best performing density functional is the ωB97M-V method, achieving balanced results across all three categories. For noncovalent geometries, the best methods include B97M-V, B3LYP-D3(BJ) and DSD-PBEPBE-D3(BJ). The effects of systematic improvement of the density functional approximation and of dispersion corrections are also discussed.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 122, No. 21, 31.05.2018, p. 4894-4901.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes
T2 - A Benchmark Study
AU - Kraus, P.
AU - Frank, I.
N1 - Publisher Copyright: © 2018 American Chemical Society. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/5/31
Y1 - 2018/5/31
N2 - In this work, we compare the results obtained with 89 computational methods for predicting noncovalent bond lengths in weakly bound complexes. Evaluations for the performance in noncovalent interaction energies and covalent bond lengths obtained from five other data sets are included. The overall best performing density functional is the ωB97M-V method, achieving balanced results across all three categories. For noncovalent geometries, the best methods include B97M-V, B3LYP-D3(BJ) and DSD-PBEPBE-D3(BJ). The effects of systematic improvement of the density functional approximation and of dispersion corrections are also discussed.
AB - In this work, we compare the results obtained with 89 computational methods for predicting noncovalent bond lengths in weakly bound complexes. Evaluations for the performance in noncovalent interaction energies and covalent bond lengths obtained from five other data sets are included. The overall best performing density functional is the ωB97M-V method, achieving balanced results across all three categories. For noncovalent geometries, the best methods include B97M-V, B3LYP-D3(BJ) and DSD-PBEPBE-D3(BJ). The effects of systematic improvement of the density functional approximation and of dispersion corrections are also discussed.
UR - http://www.scopus.com/inward/record.url?scp=85047077088&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.8b03345
DO - 10.1021/acs.jpca.8b03345
M3 - Article
C2 - 29750513
AN - SCOPUS:85047077088
VL - 122
SP - 4894
EP - 4901
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 21
ER -